First Principle Study on the Effect of Strain on the Electronic Structure and Carrier Mobility of the Janus MoSTe and WSTe Monolayers

Abstract

Using first-principle calculations, we investigate the impact of strain on the electronic structures and effective masses of Janus WSTe and MoSTe monolayers. The calculations were performed using the QUANTUM-ESPRESSO package, employing the PBE and HSE06 functionals. Our results demonstrate that strain fundamentally changes the electronic structures of the Janus WSTe and MoSTe monolayers. We observe that deformation causes a shift in the maxima and minima of the valence and conduction bands, respectively. We find that the effective electrons and hole masses of MoSTe and WSTe can be changed by deformation. In addition, the strain’s effect on carrier mobility is also investigated in this work via the deformation potential theory.

Keywords

• DFT
• 2D Janus
• carrier mobility
• electronic structure
• MoSTe
• WSTe