Ab-initio investigation of Er3+ defects in tungsten disulfide

We use density functional theory (DFT) to explore the physical properties of an $Er_{ W}$ point defect in monolayer $WS_{ 2}$. Our calculations indicate that electrons localize at the dangling bonds associated with a tungsten vacancy ($V_{W}$) and at the $Er^{ 3+}$ ion site, even in the presence of a net negative charge in the supercell. The system features a set of intra-gap defect states, some of which are reminiscent of those present in isolated $Er^{ 3+}$ ions. In both instances, the level of hybridization is low, i.e., orbitals show either strong Er or W character. Through the calculation of the absorption spectrum as a function of wavelength, we identify a broad set of transitions, including one possibly consistent with the $Er^{ 3+}$ $4I_{ 15/2} \rightarrow 4I_{ 13/2}$ observed in other hosts. Combined with the low native concentration of spin-active nuclei as well as the two-dimensional nature of the host, these properties reveal $Er:WS_{ 2}$ as a potential platform for realizing spin qubits that can be subsequently integrated with other nanoscale optoelectronic devices.

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