Density-functional-theory-based study of monolayer MoS2 on oxide

Abstract

Monolayer transition metal dichalcogenides (TMDs) are novel gapped two-dimensional materials with unique electrical and optical properties. Here, we study the effect of dielectric oxide slabs on the electronic structure of monolayer MoS2 using density functional theory (DFT) calculations. We also have simulated the effects of O-vacancies in the first few layers of the oxide on the band structure of the MoS2-oxide system, showing here results for vacancies in topmost/MoS2-adjacent O layer.