Computational insight on transport properties of Re-doped Janus monolayer WSeTe

Abstract

Abstract Designing a stable two-dimensional (2D) n-type semiconductor with a wider bandgap and higher carrier conductivity could be a promising material for advanced transport device applications. In this study, we design experimentally synthesized Janus monolayer WSeTe and use ab-initio-based density functional theory combined with Boltzmann transport theory to explore charge carrier anisotropy in mobility. We emphasise structural and transport properties in terms of scattering information to modulate the transport mechanisms in computing carrier mobility and electrical conductivity. We also substitute Re in WSeTe to optimize carrier concentration which eventually increases electrical conductivity in Re0.5W0.5SeTe. Thus, our findings on new 2D materials used in nanoelectronics should encourage researchers to explore innovative energy materials with higher bandgap without compromising electrical conductivity.