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Wei Ji

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Published work

56 published item(s)

preprint2026arXiv

RADAR: Redundancy-Aware Diffusion for Multi-Agent Communication Structure Generation

Compared with individual agents, large language model based multi-agent systems have shown great capabilities consistently across diverse tasks, including code generation, mathematical reasoning, and planning, etc. Despite their impressive performance, the effectiveness and robustness of these systems heavily rely on their communication topology, which is often fixed or generated in a single step. This restricts fine-grained structural exploration and flexible composition, resulting in excessive token utilization on simple tasks while limiting capability on complicated tasks. To mitigate this challenge, we introduce RADAR, a redundancy-aware and query-adaptive generative framework that actively reduce communication overhead. Motivated by recent progress in conditional discrete graph diffusion models, we formulate communication topology design as a step-by-step generation process, guided by the effective size of the graph. Comprehensive experiments on six benchmarks demonstrate that RADAR consistently outperforms recent baselines, achieving higher accuracy, lower token consumption, and greater robustness across diverse scenarios. Our code and data are available at https://github.com/cszhangzhen/RADAR.

preprint2026arXiv

UniPPTBench: A Unified Benchmark for Presentation Generation Across Diverse Input Settings

Existing works typically focus on presentation generation under isolated input settings, whereas real-world use cases span diverse scenarios, including vague user prompts, long documents, multimodal materials, and multiple heterogeneous sources. Moreover, current evaluations are often insufficiently scenario-specific. They mainly rely on generic presentation-quality criteria, such as visual appeal, layout quality, and overall coherence, but fail to assess the core capabilities required by different input settings, including grounded compression, visual-text alignment, and cross-source synthesis. Consequently, the field lacks a unified benchmark and a scenario-aware evaluation framework for faithfully diagnosing presentation-generation systems across diverse real-world settings. We present UniPPTBench, a unified benchmark for presentation generation across four representative input settings: vague-prompt, long-document, multimodal-document, and multi-source generation. We further introduce UniPPTEval, a scenario-aware evaluation protocol that combines shared metrics for cross-setting comparison with scenario-specific metrics tailored to the core requirements of each setting. We also provide transparent reference baselines to support reproducible comparison. Experiments on UniPPTBench reveal substantial performance variation across settings and recurring failure modes in content grounding, multimodal integration, and cross-source synthesis. In particular, strong performance on generic presentation-quality metrics does not necessarily imply strong task fulfillment in grounded scenarios. Together, UniPPTBench and UniPPTEval provide a faithful and diagnostic foundation for evaluating presentation generation across diverse real-world scenarios. Code and data will be publicly available.

preprint2025arXiv

Kinetically accessible 1D magnetic chains of transition-metal chalcogenides and halides on van der Waals surfaces

One-dimensional (1D) chains offer unique opportunities for nanoelectronics and spintronics, yet their experimental realization remains challenging because 1D motifs are often thermodynamically disfavored relative to higher-dimensional phases. Here we present a high-throughput first-principles exploration of 1D single-atomic transition-metal chalcogenide and halide chains, screening 6,832 candidates constructed from binary combinations of 28 metals and 8 non-metals. To assess kinetic accessibility, we compare the formation energetics of 1D chains with competing two-dimensional polymorphs at the nucleation stage across relevant chemical-potential windows, using nucleation-stage thermodynamic selectivity as a proxy. This workflow identifies 183 kinetically accessible 1D chains. Interpretable machine-learning analysis reveals two simple stability descriptors as key drivers of 1D stabilization. The accessible chains exhibit diverse magnetic configurations with different magnetic characters. We further uncover their pronounced magnetoelastic couplings, exemplified by CrTe with giant magnetostriction reaching 5.93%. Finally, we show that selected metallic ferromagnetic chains retain robust edge magnetism on superconducting substrates, laying the groundwork for proximity-induced topological superconductivity and Majorana zero modes.

preprint2024arXiv

Levitated ferromagnetic magnetometer with energy resolution well below $\hbar$

A quantum limit on the measurement of magnetic field has been recently pointed out, stating that the so-called Energy Resolution $E_\mathrm{R}$ is bounded to $E_\mathrm{R} \gtrsim \hbar$. This limit holds indeed true for the vast majority of existing quantum magnetometers, including SQUIDs, solid state spins and optically pumped atomic magnetometers. However, it can be surpassed by highly correlated spin systems, as recently demonstrated with a single-domain spinor Bose-Einstein Condensate. Here we show that similar and potentially much better resolution can be achieved with a hard ferromagnet levitated above a superconductor at cryogenic temperature. We demonstrate $E_\mathrm{R}=\left( 0.064 \pm 0.010 \right) \, \hbar$ and anticipate that $E_\mathrm{R}<10^{-3} \, \hbar$ is within reach with near-future improvements. This finding opens the way to new applications in condensed matter, biophysics and fundamental science. In particular, we propose an experiment to search for axionlike dark matter and project a sensitivity orders of magnitude better than in previous searches.

preprint2023arXiv

Emergent Electronic Kagome Lattice in Correlated Charge-Density-Wave State of 1T-TaS$_2$

Quantum materials with tunable correlated and/or topological electronic states, such as the electronic Kagome lattice, provide an ideal platform to study the exotic quantum properties. However, the real-space investigations on the correlated electronic Kagome lattice have been rarely reported. Herein, we report on the electronic Kagome lattice emerging in the correlated charge-density-wave (CDW) state of 1T-TaS$_2$ at ~200 K via variable-temperature scanning tunneling microscopy (VT-STM). This emergent Kagome lattice can be considered a fractional electron-filling superstructure with reduced translational and rotational symmetries, confirmed by STM measurements and density functional theory simulations. The characteristic band structure and density of states of this electronic Kagome lattice are further explored based on theoretical calculations. Our results demonstrate a self-organized electronic Kagome lattice from the correlated CDW state via the effective tuning parameter of temperature and provide a platform to directly explore the interplay of correlated electrons and topological physics.

preprint2023arXiv

Medical SAM Adapter: Adapting Segment Anything Model for Medical Image Segmentation

The Segment Anything Model (SAM) has recently gained popularity in the field of image segmentation due to its impressive capabilities in various segmentation tasks and its prompt-based interface. However, recent studies and individual experiments have shown that SAM underperforms in medical image segmentation, since the lack of the medical specific knowledge. This raises the question of how to enhance SAM's segmentation capability for medical images. In this paper, instead of fine-tuning the SAM model, we propose the Medical SAM Adapter (Med-SA), which incorporates domain-specific medical knowledge into the segmentation model using a light yet effective adaptation technique. In Med-SA, we propose Space-Depth Transpose (SD-Trans) to adapt 2D SAM to 3D medical images and Hyper-Prompting Adapter (HyP-Adpt) to achieve prompt-conditioned adaptation. We conduct comprehensive evaluation experiments on 17 medical image segmentation tasks across various image modalities. Med-SA outperforms several state-of-the-art (SOTA) medical image segmentation methods, while updating only 2\% of the parameters. Our code is released at https://github.com/KidsWithTokens/Medical-SAM-Adapter.

preprint2022arXiv

Conditional Hyper-Network for Blind Super-Resolution with Multiple Degradations

Although single-image super-resolution (SISR) methods have achieved great success on single degradation, they still suffer performance drop with multiple degrading effects in real scenarios. Recently, some blind and non-blind models for multiple degradations have been explored. However, those methods usually degrade significantly for distribution shifts between the training and test data. Towards this end, we propose a conditional meta-network framework (named CMDSR) for the first time, which helps SR framework learn how to adapt to changes in input distribution. We extract degradation prior at task-level with the proposed ConditionNet, which will be used to adapt the parameters of the basic SR network (BaseNet). Specifically, the ConditionNet of our framework first learns the degradation prior from a support set, which is composed of a series of degraded image patches from the same task. Then the adaptive BaseNet rapidly shifts its parameters according to the conditional features. Moreover, in order to better extract degradation prior, we propose a task contrastive loss to decrease the inner-task distance and increase the cross-task distance between task-level features. Without predefining degradation maps, our blind framework can conduct one single parameter update to yield considerable SR results. Extensive experiments demonstrate the effectiveness of CMDSR over various blind, even non-blind methods. The flexible BaseNet structure also reveals that CMDSR can be a general framework for large series of SISR models. Our code is available at \url{https://github.com/guanghaoyin/CMDSR}.

preprint2022arXiv

Content-Variant Reference Image Quality Assessment via Knowledge Distillation

Generally, humans are more skilled at perceiving differences between high-quality (HQ) and low-quality (LQ) images than directly judging the quality of a single LQ image. This situation also applies to image quality assessment (IQA). Although recent no-reference (NR-IQA) methods have made great progress to predict image quality free from the reference image, they still have the potential to achieve better performance since HQ image information is not fully exploited. In contrast, full-reference (FR-IQA) methods tend to provide more reliable quality evaluation, but its practicability is affected by the requirement for pixel-level aligned reference images. To address this, we firstly propose the content-variant reference method via knowledge distillation (CVRKD-IQA). Specifically, we use non-aligned reference (NAR) images to introduce various prior distributions of high-quality images. The comparisons of distribution differences between HQ and LQ images can help our model better assess the image quality. Further, the knowledge distillation transfers more HQ-LQ distribution difference information from the FR-teacher to the NAR-student and stabilizing CVRKD-IQA performance. Moreover, to fully mine the local-global combined information, while achieving faster inference speed, our model directly processes multiple image patches from the input with the MLP-mixer. Cross-dataset experiments verify that our model can outperform all NAR/NR-IQA SOTAs, even reach comparable performance with FR-IQA methods on some occasions. Since the content-variant and non-aligned reference HQ images are easy to obtain, our model can support more IQA applications with its relative robustness to content variations. Our code and more detailed elaborations of supplements are available: https://github.com/guanghaoyin/CVRKD-IQA.

preprint2022arXiv

Fano Interference in a Single-Molecule Junction

Trends of miniaturized devices and quantum interference electronics lead to the long desire of Fano interference in single-molecule junctions, here, which is successfully demonstrated using the 2,7-di(4-pyridyl)-9,9'-spirobifluorene molecule with a long backbone group and a short side group. Experimentally, the two electrically coupled groups are found to contribute to two blurred degenerate points in the differential conductance mapping. This forms a characteristic non-centrosymmetric double-crossing feature, with distinct temperature response for each crossing. Theoretically, we describe the practical in-junction electron transmission using a new two-tunnelling-channel coupling model and obtain a working formula with a Fano term and a Breit-Wigner term. The formula is shown to provide a good fit for all the mapping data and their temperature dependence in three dimensions, identifying the Fano component. Our work thus forms a complete set of evidence of the Fano interference in a single-molecule junction induced by two-tunnelling-channel coupling transport. Density functional theory calculations are used to corroborate this new physics.

preprint2022arXiv

Fine-Grained Scene Graph Generation with Data Transfer

Scene graph generation (SGG) is designed to extract (subject, predicate, object) triplets in images. Recent works have made a steady progress on SGG, and provide useful tools for high-level vision and language understanding. However, due to the data distribution problems including long-tail distribution and semantic ambiguity, the predictions of current SGG models tend to collapse to several frequent but uninformative predicates (e.g., on, at), which limits practical application of these models in downstream tasks. To deal with the problems above, we propose a novel Internal and External Data Transfer (IETrans) method, which can be applied in a plug-and-play fashion and expanded to large SGG with 1,807 predicate classes. Our IETrans tries to relieve the data distribution problem by automatically creating an enhanced dataset that provides more sufficient and coherent annotations for all predicates. By training on the enhanced dataset, a Neural Motif model doubles the macro performance while maintaining competitive micro performance. The code and data are publicly available at https://github.com/waxnkw/IETrans-SGG.pytorch.

preprint2022arXiv

Invariant Grounding for Video Question Answering

Video Question Answering (VideoQA) is the task of answering questions about a video. At its core is understanding the alignments between visual scenes in video and linguistic semantics in question to yield the answer. In leading VideoQA models, the typical learning objective, empirical risk minimization (ERM), latches on superficial correlations between video-question pairs and answers as the alignments. However, ERM can be problematic, because it tends to over-exploit the spurious correlations between question-irrelevant scenes and answers, instead of inspecting the causal effect of question-critical scenes. As a result, the VideoQA models suffer from unreliable reasoning. In this work, we first take a causal look at VideoQA and argue that invariant grounding is the key to ruling out the spurious correlations. Towards this end, we propose a new learning framework, Invariant Grounding for VideoQA (IGV), to ground the question-critical scene, whose causal relations with answers are invariant across different interventions on the complement. With IGV, the VideoQA models are forced to shield the answering process from the negative influence of spurious correlations, which significantly improves the reasoning ability. Experiments on three benchmark datasets validate the superiority of IGV in terms of accuracy, visual explainability, and generalization ability over the leading baselines.

preprint2022arXiv

Layer-by-layer growth of bilayer graphene single-crystals enabled by self-transmitting catalytic activity

Direct growth of large-area vertically stacked two-dimensional (2D) van der Waal (vdW) materials is a prerequisite for their high-end applications in integrated electronics, optoelectronics and photovoltaics. Currently, centimetre- to even metre-scale monolayers of single-crystal graphene (MLG) and hexagonal boron nitride (h-BN) have been achieved by epitaxial growth on various single-crystalline substrates. However, in principle, this success in monolayer epitaxy seems extremely difficult to be replicated to bi- or few-layer growth, as the full coverage of the first layer was believed to terminate the reactivity of those adopting catalytic metal surfaces. Here, we report an exceptional layer-by-layer chemical vapour deposition (CVD) growth of large size bi-layer graphene single-crystals, enabled by self-transmitting catalytic activity from platinum (Pt) surfaces to the outermost graphene layers. In-situ growth and real-time surveillance experiments, under well-controlled environments, unambiguously verify that the growth does follow the layer-by-layer mode on open surfaces of MLG/Pt(111). First-principles calculations indicate that the transmittal of catalytic activity is allowed by an appreciable electronic hybridisation between graphene overlayers and Pt surfaces, enabling catalytic dissociation of hydrocarbons and subsequently direct graphitisation of their radicals on the outermost sp2 carbon surface. This self-transmitting catalytic activity is also proven to be robust for tube-furnace CVD in fabricating single-crystalline graphene bi-, tri- and tetra-layers, as well as h-BN few-layers. Our findings offer an exceptional strategy for potential controllable, layer-by-layer and wafer-scale growth of vertically stacked few-layered 2D single crystals.

preprint2022arXiv

Layer-dependent interlayer antiferromagnetic spin reorientation in air-stable semiconductor CrSBr

Magnetic van der Waals (vdW) materials offer a fantastic platform to investigate and exploit rich spin configurations stabilized in reduced dimensions. One tantalizing magnetic order is the interlayer antiferromagnetism in A-type vdW antiferromagnet, which may be effectively modified by the magnetic field, stacking order and thickness scaling. However, atomically revealing the interlayer spin orientation in the vdW antiferromagnet is highly challenging, because most of the material candidates exhibit an insulating ground state or instability in ambient conditions. Here, we report the layer-dependent interlayer antiferromagnetic reorientation in air-stable semiconductor CrSBr using magnetotransport characterization and first-principles calculations. We reveal a pronounced odd-even layer effect of interlayer reorientation, which originates from the competitions among interlayer exchange, magnetic anisotropy energy and extra Zeeman energy of uncompensated magnetization. Furthermore, we quantitatively constructed the layer-dependent magnetic phase diagram with the help of a linear-chain model. Our work uncovers the layer-dependent interlayer antiferromagnetic reorientation engineered by magnetic field in the air-stable semiconductor, which could contribute to future vdW spintronic devices.

preprint2022arXiv

Limits on axions and axionlike particles within the axion window using a spin-based amplifier

Searches for the axion and axionlike particles may hold the key to unlocking some of the deepest puzzles about our universe, such as dark matter and dark energy. Here we use the recently demonstrated spin-based amplifier to constrain such hypothetical particles within the well-motivated ``axion window'' (1 $μ$eV-1 meV) through searching for an exotic spin-spin interaction between polarized electron and neutron spins. The key ingredient is the use of hyperpolarized long-lived $^{129}$Xe nuclear spins as an amplifier for the pseudomagnetic field generated by the exotic interaction. Using such a spin sensor, we obtain a direct upper bound on the product of coupling constants $g_p^e g_p^n$. The spin-based amplifier technique can be extended to searches for a wide variety of hypothetical particles beyond the Standard Model.

preprint2022arXiv

MetaComp: Learning to Adapt for Online Depth Completion

Relying on deep supervised or self-supervised learning, previous methods for depth completion from paired single image and sparse depth data have achieved impressive performance in recent years. However, facing a new environment where the test data occurs online and differs from the training data in the RGB image content and depth sparsity, the trained model might suffer severe performance drop. To encourage the trained model to work well in such conditions, we expect it to be capable of adapting to the new environment continuously and effectively. To achieve this, we propose MetaComp. It utilizes the meta-learning technique to simulate adaptation policies during the training phase, and then adapts the model to new environments in a self-supervised manner in testing. Considering that the input is multi-modal data, it would be challenging to adapt a model to variations in two modalities simultaneously, due to significant differences in structure and form of the two modal data. Therefore, we further propose to disentangle the adaptation procedure in the basic meta-learning training into two steps, the first one focusing on the depth sparsity while the second attending to the image content. During testing, we take the same strategy to adapt the model online to new multi-modal data. Experimental results and comprehensive ablations show that our MetaComp is capable of adapting to the depth completion in a new environment effectively and robust to changes in different modalities.

preprint2022arXiv

One-step exfoliation method for plasmonic activation of large-area 2D crystals

Advanced exfoliation techniques are crucial for exploring the intrinsic properties and applications of 2D materials. Though the recently discovered Au-enhanced exfoliation technique provides an effective strategy for preparation of large-scale 2D crystals, the high cost of gold hinders this method from being widely adopted in industrial applications. In addition, direct Au contact could significantly quench photoluminescence (PL) emission in 2D semiconductors. It is therefore crucial to find alternative metals that can replace gold to achieve efficient exfoliation of 2D materials. Here, we present a one-step Ag-assisted method that can efficiently exfoliate many large-area 2D monolayers, where the yield ratio is comparable to Au-enhanced exfoliation method. Differing from Au film, however, the surface roughness of as-prepared Ag films on SiO2/Si substrate is much higher, which facilitates the generation of surface plasmons resulting from the nanostructures formed on the rough Ag surface. More interestingly, the strong coupling between 2D semiconductor crystals (e.g. MoS2, MoSe2) and Ag film leads to a unique PL enhancement that has not been observed in other mechanical exfoliation techniques, which can be mainly attributed to enhanced light-matter interaction as a result of extended propagation of surface plasmonic polariton (SPP). Our work provides a lower-cost and universal Ag-assisted exfoliation method, while at the same offering enhanced SPP-matter interactions.

preprint2022arXiv

Promoting Saliency From Depth: Deep Unsupervised RGB-D Saliency Detection

Growing interests in RGB-D salient object detection (RGB-D SOD) have been witnessed in recent years, owing partly to the popularity of depth sensors and the rapid progress of deep learning techniques. Unfortunately, existing RGB-D SOD methods typically demand large quantity of training images being thoroughly annotated at pixel-level. The laborious and time-consuming manual annotation has become a real bottleneck in various practical scenarios. On the other hand, current unsupervised RGB-D SOD methods still heavily rely on handcrafted feature representations. This inspires us to propose in this paper a deep unsupervised RGB-D saliency detection approach, which requires no manual pixel-level annotation during training. It is realized by two key ingredients in our training pipeline. First, a depth-disentangled saliency update (DSU) framework is designed to automatically produce pseudo-labels with iterative follow-up refinements, which provides more trustworthy supervision signals for training the saliency network. Second, an attentive training strategy is introduced to tackle the issue of noisy pseudo-labels, by properly re-weighting to highlight the more reliable pseudo-labels. Extensive experiments demonstrate the superior efficiency and effectiveness of our approach in tackling the challenging unsupervised RGB-D SOD scenarios. Moreover, our approach can also be adapted to work in fully-supervised situation. Empirical studies show the incorporation of our approach gives rise to notably performance improvement in existing supervised RGB-D SOD models.

preprint2022arXiv

Realization of one-dimensional electronic flat bands in an untwisted moire superlattice

Two-dimensional electronic flat bands and their induced correlated electronic interactions have been discovered, probed, and tuned in interlayer regions of hexagonally shaped van der Waals moire superlattices. Fabrication of anisotropic one-dimensional correlated bands by moire interference of 2D, however, remains a challenge. Here, we report an experimental discovery of 1D electronic flat bands near the Fermi level in an anisotropic rectangular moire superlattice composed of in situ grown, vdW stacked two-atomic-layer thick Bi(110) well-aligned on a SnSe(001) substrate. The epitaxial lattice mismatch between the aligned Bi and SnSe zigzag atomic chains causes strong three-dimensional anisotropic atomic relaxations with associated one-dimensional out-of- and in-plane strain distributions that are expressed in electronic bands of the Bi(110) layer, which are characterized jointly by scanning probe microscopy and density functional theory. At the regions of the strongest out-of-plane shear strain, a series of 1D flat bands near the Fermi level are experimentally observed and defined in our calculations. We establish that 1D flat bands can arise in moiré superlattices in absence of the relative layer twist, but solely through the lattice strain. We generalize the strategy of utilizing strain in lattice mismatched rectangular hetero-bilayers for engineering correlated anisotropic electronic bands.

preprint2022arXiv

Strain Effect on Air-Stability of Monolayer CrSe2

The discovery of two dimensional (2D) magnetic materials has brought great research value for spintronics and data storage devices. However, their air-stability as well as the oxidation mechanism has not been unveiled, which limits their further applications. Here, by first-principles calculations, we carried out a detailed study on the oxidation process of monolayer CrSe2 and biaxial tensile strain effect. We found dissociation process of O2 on pristine CrSe2 sheet is an endothermic reaction with a reaction energy barrier of 0.53 eV, indicating its thermodynamics stability. However, such a process becomes exothermic under a biaxial tensile strain reaching 1%, accompanying with a decreased reaction barrier, leading to reduced stability. These results manifest that in-plane strain plays a significant role in modifying air-stability in CrSe2 and shed considerable light on searching appropriate substrate to stabilize 2D magnetic materials.

preprint2022arXiv

Video as Conditional Graph Hierarchy for Multi-Granular Question Answering

Video question answering requires the models to understand and reason about both the complex video and language data to correctly derive the answers. Existing efforts have been focused on designing sophisticated cross-modal interactions to fuse the information from two modalities, while encoding the video and question holistically as frame and word sequences. Despite their success, these methods are essentially revolving around the sequential nature of video- and question-contents, providing little insight to the problem of question-answering and lacking interpretability as well. In this work, we argue that while video is presented in frame sequence, the visual elements (e.g., objects, actions, activities and events) are not sequential but rather hierarchical in semantic space. To align with the multi-granular essence of linguistic concepts in language queries, we propose to model video as a conditional graph hierarchy which weaves together visual facts of different granularity in a level-wise manner, with the guidance of corresponding textual cues. Despite the simplicity, our extensive experiments demonstrate the superiority of such conditional hierarchical graph architecture, with clear performance improvements over prior methods and also better generalization across different type of questions. Further analyses also demonstrate the model's reliability as it shows meaningful visual-textual evidences for the predicted answers.

preprint2021arXiv

Chirality locking charge density waves in a chiral crystal

In Weyl semimetals, charge density wave (CDW) order can spontaneously break the chiral symmetry, gap out the Weyl nodes, and drive the material into the axion insulating phase. Investigations have however been limited since CDWs are rarely seen in Weyl semimetals. Here, using scanning tunneling microscopy/spectroscopy, we report the discovery of a novel unidirectional CDW order on the (001) surface of chiral crystal CoSi - a unique Weyl semimetal with unconventional chiral fermions. The CDW is incommensurate with both lattice momentum and crystalline symmetry directions, and exhibits an intra unit cell π phase shift in the layer stacking direction. The tunneling spectrum shows a particle-hole asymmetric V-shaped energy gap around the Fermi level that modulates spatially with the CDW wave vector. Combined with first-principle calculations, we identify that the CDW is locked to the crystal chirality and is related by a mirror reflection between the two enantiomers of the chiral crystal. Our findings reveal a novel correlated topological quantum state in chiral CoSi crystals and raise the potential for realizing an axion insulator and exploring the unprecedented physical behaviors of unconventional chiral fermions.

preprint2021arXiv

Field-effect chirality devices with Dirac semimetal

Charge-based field-effect transistors (FETs) greatly suffer from unavoidable carrier scattering and heat dissipation. In analogy to valley degree of freedom in semiconductors, chiral anomaly current in Weyl/Dirac semimetals is theoretically predicted to be nearly non-dissipative over long distances, but still lacks experimental ways to efficiently control its transport. Here we demonstrate field-effect chirality devices with Dirac semimetal PtSe2, in which its Fermi level is close to the Dirac point in conduction band owing to intrinsic defects. The chiral anomaly is further corroborated with nonlocal valley transport measurement, which can also be effectively modulated by external fields, showing robust nonlocal valley transport with micrometer diffusion length. Similar to charge-based FETs, the chiral conductivity in PtSe2 devices can be modulated by electrostatic gating with an ON/OFF ratio more than 103. We also demonstrate basic logic functions in the devices with electric and magnetic fields as input signals.

preprint2021arXiv

Search for exotic spin-dependent interactions with a spin-based amplifier

Development of new techniques to search for particles beyond the standard model is crucial for understanding the ultraviolet completion of particle physics. Several hypothetical particles are predicted to mediate exotic spin-dependent interactions between particles of the standard model that may be accessible to laboratory experiments. However, laboratory searches are mostly conducted for static spin-dependent interactions, with only a few experiments so far addressing spin- and velocity-dependent interactions. Here, we demonstrate a search for exotic spin- and velocity-dependent interactions with a spin-based amplifier. Our technique makes use of hyperpolarized nuclear spins as a pre-amplifier to enhance the effect of pseudo-magnetic field produced by exotic interactions by an amplification factor of > 100. Using such a spin-based amplifier, we establish constraints on the spin- and velocity-dependent interactions between polarized and unpolarized nucleons in the force range of 0.03-100 m. Our limits represent at least two orders of magnitude improvement compared to previous experiments. The established technique can be further extended to investigate other exotic spin-dependent interactions.

preprint2021arXiv

Two-dimensional Dirac nodal-line semimetal protected by symmetry

Dirac nodal line semimetals (DNLSs) host relativistic quasiparticles in their one-dimensional (1D) Dirac nodal line (DNL) bands that are protected by certain crystalline symmetries. Their novel low-energy fermion quasiparticle excitations and transport properties invite studies of relativistic physics in the solid state where their linearly dispersing Dirac bands cross at continuous lines with four-fold degeneracy. In materials studied up to now, the four-fold degeneracy, however, has been vulnerable to suppression by the ubiquitous spin-orbit coupling (SOC). Despite the current effort to discover 3D DNLSs that are robust to SOC by theory, positive experimental evidence is yet to emerge. In 2D DNLSs, because of the decreased total density of states as compared with their 3D counterparts, it is anticipated that their physical properties would be dominated by the electronic states defined by the DNL. It has been even more challenging, however, to discover robust 2D DNLSs against SOC because of their lowered symmetry; no such materials have yet been predicted by theory. By combining molecular beam epitaxy growth, STM, nc-AFM characterisation, with DFT calculations and space group theory analysis, here we reveal a novel class of 2D crystalline DNLSs that host the exact symmetry that protects them against SOC. The discovered quantum material is a brick phase 3-AL Bi(110), whose symmetry protection and thermal stability are imparted by the compressive vdW epitaxial growth on black phosphorus substrates. The BP substrate templates the growth of 3-AL Bi(110) nano-islands in a non-symmorphic space group structure. This crystalline symmetry protects the DNL electronic phase against SOC independent of any orbital or elemental factors. We theoretically establish that this intrinsic symmetry imparts a general, robust protection of DNL in a series of isostructural 2D quantum materials.

preprint2020arXiv

A Gd@C82-based single molecular electret device with switchable electrical polarization

Single molecular electrets exhibiting single molecule electric polarization switching have been long desired as a platform for extremely small non-volatile storage devices, although it is controversial because of the poor stability of single molecular electric dipoles. Here we study the single molecular device of GdC82, where the encapsulated Gd atom forms a charge center, and we have observed a gate controlled switching behavior between two sets of single electron transport stability diagrams. The switching is operated in a hysteresis loop with a coercive gate field of around 0.5Vnm. Theoretical calculations have assigned the two conductance diagrams to corresponding energy levels of two states that the Gd atom is trapped at two different sites of the C82 cage, which possess two different permanent electrical dipole orientations. The two dipole states are stabilized by the anisotropic energy and separated by a transition energy barrier of 70 meV. Such switching is then accessed to the electric field driven reorientation of individual dipole while overcoming the barriers by the coercive gate field, and demonstrates the creation of a single molecular electret.

preprint2020arXiv

Accurate RGB-D Salient Object Detection via Collaborative Learning

Benefiting from the spatial cues embedded in depth images, recent progress on RGB-D saliency detection shows impressive ability on some challenge scenarios. However, there are still two limitations. One hand is that the pooling and upsampling operations in FCNs might cause blur object boundaries. On the other hand, using an additional depth-network to extract depth features might lead to high computation and storage cost. The reliance on depth inputs during testing also limits the practical applications of current RGB-D models. In this paper, we propose a novel collaborative learning framework where edge, depth and saliency are leveraged in a more efficient way, which solves those problems tactfully. The explicitly extracted edge information goes together with saliency to give more emphasis to the salient regions and object boundaries. Depth and saliency learning is innovatively integrated into the high-level feature learning process in a mutual-benefit manner. This strategy enables the network to be free of using extra depth networks and depth inputs to make inference. To this end, it makes our model more lightweight, faster and more versatile. Experiment results on seven benchmark datasets show its superior performance.

preprint2020arXiv

An Early Study on Intelligent Analysis of Speech under COVID-19: Severity, Sleep Quality, Fatigue, and Anxiety

The COVID-19 outbreak was announced as a global pandemic by the World Health Organisation in March 2020 and has affected a growing number of people in the past few weeks. In this context, advanced artificial intelligence techniques are brought to the fore in responding to fight against and reduce the impact of this global health crisis. In this study, we focus on developing some potential use-cases of intelligent speech analysis for COVID-19 diagnosed patients. In particular, by analysing speech recordings from these patients, we construct audio-only-based models to automatically categorise the health state of patients from four aspects, including the severity of illness, sleep quality, fatigue, and anxiety. For this purpose, two established acoustic feature sets and support vector machines are utilised. Our experiments show that an average accuracy of .69 obtained estimating the severity of illness, which is derived from the number of days in hospitalisation. We hope that this study can foster an extremely fast, low-cost, and convenient way to automatically detect the COVID-19 disease.

preprint2020arXiv

Bethe-Slater-curve-like behavior and interlayer spin-exchange coupling mechanisms in two-dimensional magnetic bilayers

Layered magnets have recently received tremendous attention, however, spin-exchange coupling mechanism across their interlayer regions is yet to be revealed. Here, we report a Bethe-Slater-curve (BSC) like behavior in nine transition metal dichalcogenide bilayers (MX2, M=V, Cr, Mn; X=S, Se, Te) and established interlayer spin-exchange coupling mechanisms at their van der Waals gaps using first-principle calculations. The BSC-like behavior offers a distance-dependent interlayer anti-ferromagnetic (AFM) to ferromagnetic (FM) transition. This phenomenon is explained with the spin-exchange coupling mechanisms established using bilayer CrSe2 as a prototype in this work. The Se pz wavefunctions from two adjacent interfacial Se sublayers overlap at the interlayer region. The spin alignment of the region determines interlayer magnetic coupling. At a shorter interlayer distance, Pauli repulsion at the overlapped region dominates and thus favors anti-parallel oriented spins leading to interlayer AFM. For a longer distance, kinetic energy gain of polarized electrons across the bilayer balances the Pauli repulsion and the bilayer thus prefers an interlayer FM state. In light of this, the AFM-FM transition is a result of competition between Pauli and Coulomb repulsion and kinetic energy gain. All these results open a new route to tune interlayer magnetism and the revealed spin-exchange coupling mechanisms are paramount additions to those previously established ones.

preprint2020arXiv

Direct Measurement of the Electronic Structure and band gap nature of atomic-layer-thick 2H-MoTe2

The millimeter sized monolayer and bilayer 2H-MoTe2 single crystal samples are prepared by a new mechanical exfoliation method. Based on such high-quality samples, we report the first direct electronic structure study on them, using standard high resolution angle-resolved photoemission spectroscopy (ARPES). A direct band gap of 0.924eV is found at K in the rubidium-doped monolayer MoTe2. Similar valence band alignment is also observed in bilayer MoTe2,supporting an assumption of a analogous direct gap semiconductor on it. Our measurements indicate a rather large band splitting of 212meV at the valence band maximum (VBM) in monolayer MoTe2, and the splitting is systematically enlarged with layer stacking, from monolayer to bilayer and to bulk. Meanwhile, our PBE band calculation on these materials show excellent agreement with ARPES results. Some fundamental electronic parameters are derived from the experimental and calculated electronic structures. Our findings lay a foundation for further application-related study on monolayer and bilayer MoTe2.

preprint2020arXiv

Local probe of the interlayer coupling strength of few-layers SnSe by contact-resonance atomic force microscopy

The interlayer bonding in two dimensional materials is particularly important because it is not only related to their physical and chemical stability but also affects their mechanical, thermal, electronic, optical, and other properties. To address this issue, we report the direct characterization of the interlayer bonding in 2D SnSe using contact-resonance atomic force microscopy in this study. Site specific CR spectroscopy and CR force spectroscopy measurements are performed on both SnSe and its supporting SiO2 substrate comparatively. Based on the cantilever and contact mechanic models, the contact stiffness and vertical Young's modulus are evaluated in comparison with SiO2 as a reference material. The interlayer bonding of SnSe is further analyzed in combination with the semi-analytical model and density functional theory calculations. The direct characterization of interlayer interactions using this nondestructive methodology of CR AFM would facilitate a better understanding of the physical and chemical properties of 2D layered materials, specifically for interlayer intercalation and vertical heterostructures.

preprint2020arXiv

Robust two-dimensional ice on graphene built from finite-length water molecular chains

Interfacial ice on graphene has attracted much attention because it is a model system to study two-dimensional (2D) ice structures on chemically inert substrates. While water-graphene interaction was usually assumed to be negligible, the structures of the 2D ice are believed to be not appreciably perturbed by the graphene substrate. Here we report atomic-resolved characterizations of an exotic 2D ice structure on graphene built from water molecular chains with finite lengths. Our experiments demonstrated that the water molecular chains are exactly orientated along zigzag directions of the graphene substrate, which evidences an anomalously strong interlayer interaction between the 2D ice and the graphene substrate. Moreover, the length of the water molecular chains closely links to the number of graphene layers, indicating layer-number-dependent water-graphene interfacial interactions. Our work highlights the important role of the 2D ice structures on the water-graphene interfacial interactions.

preprint2020arXiv

Universal mechanical exfoliation of large-area 2D crystals

Two-dimensional (2D) materials provide extraordinary opportunities for exploring phenomena arising in atomically thin crystals. Beginning with the first isolation of graphene, mechanical exfoliation has been a key to provide high-quality 2D materials but despite improvements it is still limited in yield, lateral size and contamination. Here we introduce a contamination-free, one-step and universal Au-assisted mechanical exfoliation method and demonstrate its effectiveness by isolating 40 types of single-crystalline monolayers, including elemental 2D crystals, metal-dichalcogenides, magnets and superconductors. Most of them are of millimeter-size and high-quality, as shown by transfer-free measurements of electron microscopy, photo spectroscopies and electrical transport. Large suspended 2D crystals and heterojunctions were also prepared with high-yield. Enhanced adhesion between the crystals and the substrates enables such efficient exfoliation, for which we identify a common rule that underpins a universal route for producing large-area monolayers and thus supports studies of fundamental properties and potential application of 2D materials.

preprint2019arXiv

Domain wall pinning and hard magnetic phase in Co-doped bulk single crystalline Fe3GeTe2

We report the effects of cobalt doping on the magnetic properties of two-dimensional van der Waals ferromagnet Fe3GeTe2. Single crystals of (Fe{1-x}Cox)3GeTe2 with x=0-0.78 were successfully synthesized and characterized with x-ray diffraction, energy dispersive x-ray spectroscopy and magnetization measurements. Both the Curie-Weiss temperature and ferromagnetic (FM) ordered moment of Fe3GeTe2 are gradually suppressed upon Co doping. A kink in zero-field-cooling low field M(T) curve which is previously explained as an antiferromagnetic transition is observed for samples with x=0-0.58. Our detailed magnetization measurements and theoretical calculations strongly suggest that this kink is originated from the pinning of magnetic domain walls. The domain pinning effects are suddenly enhanced when the doping concentration of cobalt is around 50%, both the coercive field Hc and the magnetic remanence to saturated magnetization ratio MR/MS are largely improved and a hard magnetic phase emerges in bulk single crystal samples. The strong doping dependent magnetic properties suggest more spintronic applications of Fe3GeTe2.

preprint2019arXiv

Phase-controllable growth of ultrathin 2D magnetic FeTe crystals

Two-dimensional (2D) magnets with intrinsic ferromagnetic/antiferromagnetic (FM/AFM) ordering are highly desirable for future spintronics devices. However, the synthesis of 2D magnetic crystals, especially the direct growth on SiO2/Si substrate, is just in its infancy. Here, we report a chemical vapor deposition (CVD)-based rational growth approach for the synthesis of ultrathin FeTe crystals with controlled structural and magnetic phases. By precisely optimizing the growth temperature (Tgrowth), FeTe nanoplates with either layered tetragonal or non-layered hexagonal phase can be controlled with high-quality. The two controllable phases lead to square and triangular morphologies with a thickness down to 3.6 and 2.8 nm, respectively. More importantly, transport measurements reveal that tetragonal FeTe is antiferromagnetic with a Neel temperature (TN) about 71.8 K, while hexagonal FeTe is ferromagnetic with a Curie temperature (TC) around 220 K. Theoretical calculations indicate that the ferromagnetic order in hexagonal FeTe is originated from a concomitant lattice distortion and the spin-lattice coupling. This study represents a major step forward in the CVD growth of 2D magnetic materials on SiO2/Si substrates and highlights on their potential applications in the future spintronic devices.

preprint2019arXiv

Quantum spin Hall effect in monolayer and bilayer TaIrTe$_{4}$

Generally, stacking two quantum spin Hall insulators gives rise to a trivial insulator. Here, based on first-principles electronic structure calculations, we confirm that monolayer TaIrTe$_{4}$ is a quantum spin Hall insulator and remarkably find that bilayer TaIrTe$_{4}$ is still a quantum spin Hall insulator. Theoretical analysis indicates that the covalent-like interlayer interaction in combination with the small bandgap at time-reversal invariant $Γ$ point results in new band inversion in bilayer TaIrTe$_{4}$, namely, the emergence of quantum spin Hall phase. Meanwhile, a topological phase transition can be observed by increasing the interlayer distance in bilayer TaIrTe$_{4}$. Considering that bulk TaIrTe$_{4}$ is a type-II Weyl semimetal, layered TaIrTe$_{4}$ thus provides an ideal platform to realize different topological phases at different dimensions.

preprint2019arXiv

Single-Layer CrI3 Grown by Molecular Beam Epitaxy

Single- and few-layer chromium triiodide (CrI3), which has been intensively investigated as a promising platform for two-dimensional magnetism, was usually prepared by mechanical exfoliation. Here, we report on the growth of single-layer CrI3 by molecular beam epitaxy under ultrahigh vacuum. The atomic structures and local density of states have been revealed by scanning tunneling microscopy (STM). Iodine trimers, each of which consists of three I atoms surrounding a three-fold Cr honeycomb center, have been identified as the basic units of the topmost I layer. Different superstructures of single-layer CrI3 with characteristic periodicity around 2-4 nm were obtained on Au(111), but only pristine structure was observed on graphite. At elevated temperatures (423 K), CrI3 was partially decomposed, resulting in the formation of single-layer chromium diiodide. Our bias-dependent STM images suggest that the unoccupied and occupied states are distributed spatial-separately, which is consistent with our density functional theory calculations. The effect of charge distribution on the superexchange interaction in single-layer CrI3 was discussed.

preprint2016arXiv

Carbon stars from LAMOST DR2 data

In this work, we present the new catalog of carbon stars from the LAMOST DR2 catalog. In total, 894 carbon stars are identified from multiple line indices measured from the stellar spectra. Combining the CN bands in the red end with \ctwo\ and other lines, we are able to identify the carbon stars. Moreover, we also classify the carbon stars into spectral sub-types of \ch, \CR, and \cn. These sub-types approximately show distinct features in the multi-dimensional line indices, implying that in the future we can use them to identify carbon stars from larger spectroscopic datasets. Meanwhile, from the line indices space, while the \cn\ stars are clearly separated from the others, we find no clear separation between \CR\ and \ch\ sub-types. The \CR\ and \ch\ stars seem to smoothly transition from one to another. This may hint that the \CR\ and \ch\ stars may not be different in their origins but look different in their spectra because of different metallicity. Due to the relatively low spectral resolution and lower signal-to-noise ratio, the ratio of $^{12}$C/$^{13}$C is not measured and thus the \cj\ stars are not identified.

preprint2016arXiv

Coupled orbital angular momentum conversions in a quasi-periodically poled LiTaO3 crystal

We experimentally demonstrate the orbital angular momentum (OAM) conversion by the coupled nonlinear optical processes in a quasi-periodically poled LiTaO3 crystal. In such crystal, third-harmonic generation (THG) is realized by the coupled second-harmonic generation (SHG) and sum-frequency generation (SFG) processes, i.e., SHG is dependent on SFG and vice versa. The OAMs of the interacting waves are proved to be conserved in such coupled nonlinear optical processes. As increasing the input OAM in the experiment, the conversion efficiency decreases because of the reduced fundamental power intensity. Our results provide better understanding for the OAM conversions, which can be used to efficiently produce an optical OAM state at a short wavelength.

preprint2016arXiv

Interface coupling in twisted multilayer graphene by resonant Raman spectroscopy of layer breathing modes

Raman spectroscopy is the prime non-destructive characterization tool for graphene and related layered materials. The shear (C) and layer breathing modes (LBMs) are due to relative motions of the planes, either perpendicular or parallel to their normal. This allows one to directly probe the interlayer interactions in multilayer samples. Graphene and other two-dimensional (2d) crystals can be combined to form various hybrids and heterostructures, creating materials on demand with properties determined by the interlayer interaction. This is the case even for a single material, where multilayer stacks with different relative orientation have different optical and electronic properties. In twisted multilayer graphene samples there is a significant enhancement of the C modes due to resonance with new optically allowed electronic transitions, determined by the relative orientation of the layers. Here we show that this applies also to the LBMs, that can be now directly measured at room temperature. We find that twisting does not affect LBMs, quite different from the case of the C modes. This implies that the periodicity mismatch between two twisted layers mostly affects shear interactions. Our work shows that Raman spectroscopy is an ideal tool to uncover the interface coupling of 2d hybrids and heterostructures.

preprint2016arXiv

Probing Carrier Transport and Structure-property Relationship of Highly Ordered Organic Semiconductors at Two-dimensional Limit

One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface. Although the mobility of bulk organic semiconductors has increased dramatically, direct probing of intrinsic charge transport in the two-dimensional limit has not been possible due to excessive disorders and traps in ultrathin organic thin films. Here, highly ordered mono- to tetra-layer pentacene crystals are realized by van der Waals (vdW) epitaxy on hexagonal BN. We find that the charge transport is dominated by hopping in the first conductive layer, but transforms to band-like in subsequent layers. Such abrupt phase transition is attributed to strong modulation of the molecular packing by interfacial vdW interactions, as corroborated by quantitative structural characterization and density functional theory calculations. The structural modulation becomes negligible beyond the second conductive layer, leading to a mobility saturation thickness of only ~3nm. Highly ordered organic ultrathin films provide a platform for new physics and device structures (such as heterostructures and quantum wells) that are not possible in conventional bulk crystals.

preprint2015arXiv

Interlayer electronic hybridization leads to exceptional thickness-dependent vibrational properties in few-layer black phosphorus

Stacking two-dimensional (2D) materials into multi-layers or heterostructures, known as van der Waals (vdW) epitaxy, is an essential degree of freedom for tuning their properties on demand. Few-layer black phosphorus (FLBP), a material with high potential for nano- and optoelectronics applications, appears to have interlayer couplings much stronger than graphene and other 2D systems. Indeed, these couplings call into question whether the stacking of FLBP can be governed only by vdW interactions, which is of crucial importance for epitaxy and property refinement. Here, we perform a theoretical investigation of the vibrational properties of FLBP, which reflect directly its interlayer coupling, by discussing six Raman-observable phonons, including three optical, one breathing, and two shear modes. With increasing sample thickness, we find anomalous redshifts of the frequencies for each optical mode but a blueshift for the armchair shear mode. Our calculations also show splitting of the phonon branches, due to anomalous surface phenomena, and strong phonon-phonon coupling. By computing uniaxial stress effects, inter-atomic force constants, and electron densities, we provide a compelling demonstration that these properties are the consequence of strong and highly directional interlayer interactions arising from electronic hybridization of the lone electron-pairs of FLBP, rather than from vdW interactions. This exceptional interlayer coupling mechanism controls the stacking stability of BP layers and thus opens a new avenue beyond vdW epitaxy for understanding the design of 2D heterostructures.

preprint2015arXiv

Polytypism and Unexpected Strong Interlayer Coupling of two-Dimensional Layered ReS2

The anisotropic two-dimensional (2D) van der Waals (vdW) layered materials, with both scientific interest and potential application, have one more dimension to tune the properties than the isotropic 2D materials. The interlayer vdW coupling determines the properties of 2D multi-layer materials by varying stacking orders. As an important representative anisotropic 2D materials, multilayer rhenium disulfide (ReS2) was expected to be random stacking and lack of interlayer coupling. Here, we demonstrate two stable stacking orders (aa and a-b) of N layer (NL, N>1) ReS2 from ultralow-frequency and high-frequency Raman spectroscopy, photoluminescence spectroscopy and first-principles density functional theory calculation. Two interlayer shear modes are observed in aa-stacked NL-ReS2 while only one interlayer shear mode appears in a-b-stacked NL-ReS2, suggesting anisotropic-like and isotropic-like stacking orders in aa- and a-b-stacked NL-ReS2, respectively. The frequency of the interlayer shear and breathing modes reveals unexpected strong interlayer coupling in aa- and a-b-NL-ReS2, the force constants of which are 55-90% to those of multilayer MoS2. The observation of strong interlayer coupling and polytypism in multi-layer ReS2 stimulate future studies on the structure, electronic and optical properties of other 2D anisotropic materials.

preprint2014arXiv

Correlation of interfacial bonding mechanism and equilibrium conductance of molecular junctions

We report theoretical investigations on the role of interfacial bonding mechanism and its resulting structures to quantum transport in molecular wires. Two bonding mechanisms for the Au-S bond in an Au(111)/1,4-benzenedithiol(BDT)/Au(111) junction were identified by ab initio calculation, confirmed by a recent experiment, which, we showed, critically control charge conduction. It was found, for Au/ BDT/Au junctions, the hydrogen atom, bound by a dative bond to the Sulfur, is energetically non-dissociative after the interface formation. The calculated conductance and junction breakdown forces of H-non-dissociative Au/BDT/Au devices are consistent with the experimental values, while the H-dissociated devices, with the interface governed by typical covalent bonding, give conductance more than an order of magnitude larger. By examining the scattering states that traverse the junctions, we have revealed that mechanical and electric properties of a junction have strong correlation with the bonding configuration. This work clearly demonstrates that the interfacial details, rather than previously believed many-body effects, is of vital importance for correctly predicting equilibrium conductance of molecular junctions; and manifests that the interfacial contact must be carefully understood for investigating quantum transport properties of molecular nanoelectronics.

preprint2014arXiv

Electrical contacts to monolayer black Phosphorus: a first principles investigation

We report first principles theoretical investigations of possible metal contacts to monolayer black phosphorus (BP). By analyzing lattice geometry, five metal surfaces are found to have minimal lattice mismatch with BP: Cu(111), Zn(0001), In(110), Ta(110) and Nb(110). Further studies indicate Ta and Nb bond strongly with monolayer BP causing substantial bond distortions, but the combined Ta-BP and Nb-BP form good metal surfaces to contact a second layer BP. By analyzing the geometry, bonding, electronic structure, charge transfer, potential and band bending, it is concluded that Cu(111) is the best candidate to form excellent Ohmic contact to monolayer BP. Other four metal surfaces or combined surfaces also provide viable structures to form metal/BP contacts, but they have Schottky character.

preprint2014arXiv

High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus

Two-dimensional crystals are emerging materials for nanoelectronics. Development of the field requires candidate systems with both a high carrier mobility and, in contrast to graphene, a sufficiently large electronic bandgap. Here we present a detailed theoretical investigation of the atomic and electronic structure of few-layer black phosphorus (BP) in order to predict its electrical and optical properties. This system has a direct bandgap, tunable from 1.51 eV for a monolayer to 0.59 eV for a 5-layer sample. We predict that the mobilities are hole-dominated, rather high and highly anisotropic. The monolayer is exceptional in having an extremely high hole-mobility (of order 10000 cm$^{2}$ V$^{-1}$ s$^{-1}$) and anomalous elastic properties which reverse the anisotropy. Light absorption spectra indicate linear dichroism between perpendicular in-plane directions, which allows optical determination of the crystalline orientation and optical activation of the anisotropic transport properties. These results make few-layer BP a promising candidate for future electronics.

preprint2014arXiv

Role of the dispersion force in modeling the interfacial properties of molecule-metal interfaces: adsorption of thiophene on copper surfaces

We present density functional theory calculations of the geometry, adsorption energy and electronic structure of thiophene adsorbed on Cu(111), Cu(110) and Cu(100) surfaces. Our calculations employ dispersion corrections and self-consistent van der Waals density functionals (vdW-DFs). In terms of speed and accuracy, we find that the dispersion-energy-corrected Revised Perdue-Burke-Enzerhof (RPBE) functional is the "best balanced" method for predicting structural and energetic properties, while vdW-DF is also highly accurate if a proper exchange functional is used. Discrepancies between theory and experiment in molecular geometry can be solved by considering x-ray generated core-holes. However, the discrepancy concerning the adsorption site for thiophene/Cu(100) remains unresolved and requires both further experiments and deeper theoretical analysis. For all the interfaces, the PBE functional reveals a covalent bonding picture which the inclusion of dispersive contributions does not change to a vdW one. Our results provide a comprehensive understanding of the role of dispersive forces in modelling molecule-metal interfaces.

preprint2013arXiv

Continuously tunable electronic structure of transition metal dichalcogenides superlattices

Two dimensional transition metal dichalcogenides (TMDC) have very interesting properties for optoelectronic devices. In this work we theoretically investigate and predict that superlattices comprised of MoS$_{2}$ and WSe$_{2}$ multilayers possess continuously tunable electronic structure having direct band gap. The tunability is controlled by the thickness ratio of MoS$_{2}$ versus WSe$_{2}$ of the superlattice. When this ratio goes from 1:2 to 5:1, the dominant K-K direct band gap is continuously tuned from 0.14 eV to 0.5 eV. The gap stays direct against -0.6% to 2% in-layer strain and up to -4.3% normal-layer compressive strain. The valance and conduction bands are spatially separated. These robust properties suggest that MoS$_{2}$ and WSe$_{2}$ multilayer superlattice should be an exciting emerging material for infrared optoelectronics.

preprint2013arXiv

Graphene-enhanced, internal-magnetic-field-generated Rabi oscillations in metal-coated Si-SiO2 photoconductive detectors

We report our demonstration of Rabi oscillations in Si-SiO2-Al photoconductive devices with nanosecond laser pulses of a few nJ at room temperature without external magnetic fields. Zeeman splitting of spin quantum states of dopants in silicon is achieved with internal magnetic fields produced by the Al film under excitation of laser pulses. Rabi oscillation frequency is 15 MHz and 25 MHz when photocurrent direction is perpendicular and parallel, respectively, to the propagation direction of linearly-polarized, 532-nm, 7-ns laser pulses. Insertion of graphene buffer layer between Al and SiO2 provides a three-fold enhancement in Rabi oscillation amplitude. This simple-structured, low-cost device operated at room temperature should open a new avenue for future spin-based electronics and optoelectronics.

preprint2013arXiv

Tuning Optical Conductivity of Large-Scale CVD Graphene by Strain Engineering

Strain engineering has been recently recognized as an effective way to tailor the electrical properties of graphene. In the optical domain, effects such as strain-induced anisotropic absorption add an appealing functionality to graphene, opening the prospect for atomically thin optical elements. Indeed, graphene is currently one of the notable players in the intense drive towards bendable, thin, and portable electronic displays, where its intrinsically metallic, optically transparent, and mechanically robust nature are major advantages. Given that the intrinsic transparency of a graphene monolayer is 97.7 %, any small, reproducible, controllable, and potentially reversible modulation of transparency can have a significant impact for graphene as a viable transparent conducting electrode. Even more so, if the degree of modulation is polarization dependent. Here we show that the transparency in the visible range of graphene pre-strained on a Polyethylene terephthalate (PET) substrate exhibits a periodic modulation (0.1 %) as a function of polarization direction, which we interpret as strain-induced optical anisotropy. The degree of anisotropy is varied by reversible external manipulation of the level of pre-strain. The magnitude of strain is monitored independently by optical absorption and Raman spectroscopy, and the experimental observations are consistent with the theoretically expected modification of the optical conductivity of graphene arising from the strain-induced changes in the electronic dispersion of graphene. The strain sensitivity of the optical response of graphene demonstrated in this study can be potentially utilized towards novel ultra-thin optical devices and strain sensing applications.

preprint2012arXiv

Elastic Properties of Hybrid Graphene/Boron Nitride Monolayer

Recently hybridized monolayers consisting of hexagonal boron nitride (h-BN) phases inside graphene layer have been synthesized and shown to be an effective way of opening band gap in graphene monolayers [1]. In this letter, we report an ab initio density functional theory (DFT)- based study of h-BN domain size effect on the elastic properties of graphene/boron nitride hybrid monolayers (h-BNC). We found both inplane stiffness and longitudinal sound velocity of h-BNC linearly decrease with h-BN concentration.

preprint2011arXiv

Creating and modulating electronic states on noble metal surfaces: ultrathin Ag islands on Si(111)-7$\times$7 as a prototype

Various-thickness Ag islands were prepared on Si(111)-7$\times$7 using the one-step deposition at a high substrate temperature. An electronic state centered at -0.40$\sim$-0.15eV versus E$_{Fermi}$, detectable on the surface of the Ag islands thinner than 9 layers, was created by the electronic hybridization between Ag and Si at the Ag-Si interface. Scanning tunneling microscopy/spectroscopy and density functional theory revealed that the thickness of Ag islands determined the strength of the hybridization, leading to a modulation to the energy and intensity of the state on the surface.

preprint2011arXiv

Molecular ordering of glycine on Cu(100): the p($2\times4$) superstructure

Glycine molecules deposited on Cu(100) surface give rise to an anisotropic free-electron-like (FEL) electronic dispersion in its p(2$\times$4) superstructure, as reported in recent experiments [Phys. Rev. Lett. {\bf 99}, 216102 (2007); J. Am. Chem. Soc. {\bf 129}, 740 (2007)]. Using density functional theory and exhaustively calculating sixteen possible structures, we have determined the molecular arrangement that can give the experimentally observed FEL behavior. Eight configurations, among the sixteen, were not investigated before in the literature and one of them (denoted Str-3) is able to provide the FEL behavior in excellent agreement with the experiments. In addition, the particular configuration Str-3 satisfies other criteria of the observed p(2$\times$4) superstructure, e.g. chirality and cleavable orientation.

preprint2010arXiv

First principles study of electronic transport through a Cu(111)|graphene junction

We report first principles investigations of the nonequilibrium transport properties of a Cu(111)|graphene interface. The Cu(111) electrode is found to induce a transmission minimum (TM) located -0.68eV below the Fermi level, a feature originating from the Cu-induced charge transfer resulting in n-type doped graphene with the Dirac point coinciding with the TM. An applied bias voltage shifts the n-graphene TM relative to the pure graphene TM and leads to a distinctive peak in the differential conductance indicating the doping level, a characteristic not observed in pure graphene.

preprint2010arXiv

Graphene spintronics: the role of ferromagnetic electrodes

We report a first principles study of spin-transport under finite bias through a graphene-ferromagnet (FM) interface, where FM=Co(111), Ni(111). The use of Co and Ni electrodes achieves spin efficiencies reaching 80% and 60%, respectively. This large spin filtering results from the materials specific interaction between graphene and the FM which destroys the linear dispersion relation of the graphene bands and leads to an opening of spin-dependent energy gaps of roughly 0.4-0.5 eV at the K points. The minority spin band gap resides higher in energy than the majority spin band gap located near the Fermi level, a feature that results in large minority spin dominated currents.

preprint2010arXiv

Pressure- and temperature-induced structural phase transitions of CaFe$_2$As$_2$ and BaFe$_2$As$_2$ studied in the Hund's rule correlation picture

With the proposed Hund's rule correlation picture, i.e. the fluctuating Fe local moments with the As-bridged antiferromagnetic superexchange interactions, the exceptional collapsed tetragonal phase and related phase transitions observed in CaFe$_2$As$_2$ are well understood. With the same framework, a pressure-temperature phase diagram is predicted for BaFe$_2$As$_2$ as well, in which a paramagnetic tetragonal and a collinear antiferromagnetic orthorhombic structures to nonmagnetic tetragonal structure transitions take place around 4-8 GPa and 10-15 GPa respectively, and a nonmagnetic tetragonal to a nonmagnetic collapsed tetragonal structure transition takes place over 26 GPa. Our study helps better understand the complex correlation among crystal structure, magnetism, and electronic structure in pnictides, a precondition to understand the superconductivity in pnictides.

preprint2006arXiv

Optical-limiting-based materials of mono-functional, multi-functional and supramolecular C60-containing polymers

By using nanosecond laser pulses at 532-nm wavelength, we have intensively studied the optical limiting and nonlinear optical properties of some new composites which consist of mono-functional 1,2-dihydro-1,2-methanofullerene[60]-61-carboxylic acid (FCA), multifunctional fullerenol, and supramolecular C60(HNC4H8NCH3)9 - containing polymers. The optical limiting performance of FCA/poly(styrene-co-4-vinylpyridine) is found to be better than that of its parent C60, while the multi-functional Fullerenol and supramolecular C60(HNC4H8NCH3)9 incorporated with polymers show poorer optical limiting responses. The possible sources for the improvement in the optical limiting are discussed.