Atomic defects in two-dimensional semiconductors could be used to induce insulator-metal- transitions (IMT), making it possible to have both insulating and metallic behavior in different regions of a single seamless material. Using a first-principles-based many-body typical medium dynamical cluster approach [1], we explore the electronic signature in monolayer MoS₂ resulting from atomic defects. Analyzing the typical (geometric) density of states, which unlike the arithmetic density of states, is able to discern localized and delocalized states, our calculations show a correlation-mediated IMT at the experimentally relevant sulfur vacancy concentration ~10¹³ cm⁻², depending on the strength of the intrinsic electron-electron interactions. We will also discuss the role of atomic defects on the absorption spectra.

[1] C. E. Ekuma, V. Dobrosavljevi ́c, and D. Gunlycke, Phys. Rev. Lett. 118, 106404 (2017)

Acknowledgements: This work has been funded by the Office of Naval Research (ONR), directly and through the Naval Research Laboratory (NRL). C.E.E. acknowledges support through the NRC Research Associateship Programs.