Paper detail

AI-Guided Computational Design of a Room-Temperature, Ambient- Pressure Superconductor Candidate: Grokene

We introduce Grokene, a novel two-dimensional superlattice derived from graphene, which was identified through an AI-guided materials discovery workflow utilizing a large language model. Grokene is predicted to exhibit ambient-pressure, room-temperature superconductivity, with computational simulations revealing a high electron-phonon coupling constant and a substantial logarithmic-averaged phonon frequency (~1650 K), leading to a mean-field critical temperature of approximately 325 K. Full isotropic Eliashberg solutions further support a critical temperature around 310 K, underscoring its strong potential for room-temperature superconductivity. However, the strict two-dimensional nature of Grokene introduces phase fluctuations, limiting the observable superconducting transition to a Berezinskii-Kosterlitz-Thouless (BKT) temperature of about 120 K in monolayers. To elevate TBKT toward room temperature, strategies such as few-layer stacking, substrate or gate engineering, and optimization of superlattice structure and doping levels are proposed. Our integrated workflow, combining AI-driven materials discovery with advanced many-body theories (DFPT/EPW, Eliashberg, and RPA), provides a systematic and reproducible framework for exploring novel superconductors. We suggest that experimental synthesis and comprehensive characterization of Grokene will be essential to assess these computational predictions and to explore routes toward practical superconductivity under ambient pressure.