Electronic and Transport Properties in Defective MoS<sub>2</sub>: Impact of Sulfur Vacancies
Sai Manoj Gali, Anton Pershin, Aurélien Lherbier, Jean‐Christophe Charlier, David Beljonne
Abstract
Crystal impurities, such as atomic vacancies, are known to modulate the charge transport characteristics of two-dimensional (2D) materials. Here, we apply a first-principles-enriched tight-binding modelling approach to assess the influence of sulfur vacancies on the electronic structure and quantum transport characteristics of MoS2 monolayers. To this end, an sp3d5 orthogonal tight-binding (oTB) model of the pristine and defective MoS2 monolayer is mapped with electronic structure calculations performed at the density functional theory level and subsequently used in the real-space Kubo–Greenwood (KG) scheme for charge transport simulations. The calculated charge carrier mobility is found to be sensitive to both the density and spatial arrangement of vacancies. Our oTB/KG simulations predict a drop of mobility by two orders of magnitude when the vacancy concentration is increased from 0.1 to 3%, in excellent agreement with experimental results. The simulation of realistic samples (including specific types of defects) pave a new route toward the accurate understanding and the possible prediction of 2D materials for nanoelectronic devices.