Tuning MoSO monolayer properties for optoelectronic and spintronic applications: effect of external strain, vacancies and doping.

ABSTRACT: Since the successful synthesis of the MoSSe monolayer, two-dimensional (2D) Janus materials have attracted huge attention from researchers. In this work, the MoSO monolayer with tunable electronic and magnetic properties is comprehensively investigated using first-principles calculations based on density functional theory (DFT). The pristine MoSO single layer is an indirect gap semiconductor with energy gap of 1.02(1.64) eV as predicted by the PBE(HSE06) functional. This gap feature can be efficiently modified by applying external strain presenting a decrease in its value upon switching the strain from compressive to tensile. In addition, the effects of vacancies and doping at Mo, S, and O sites on the electronic structure and magnetic properties are examined. Results reveal that Mo vacanc

SUBMITTER: Nguyen DK 

PROVIDER: S-EPMC9043256 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature