Tuning the Electronic and Optical Properties of the Novel Monolayer Noble-Transition-Metal Dichalcogenides Semiconductor β-AuSe via Strain: A Computational Investigation.

ABSTRACT: The strain-controlled structural, electronic, and optical characteristics of monolayer β-AuSe are systematically studied using first-principles calculations in this paper. For the strain-free monolayer β-AuSe, the structure is dynamically stable and maintains good stability at room temperature. It belongs to the indirect band gap semiconductor, and its valence band maximum (VBM) and conduction band minimum (CBM) consist of hybrid Au-d and Se-p electrons. Au-Se is a partial ionic bond and a partial polarized covalent bond. Meanwhile, lone-pair electrons exist around Se and are located between different layers. Moreover, its optical properties are anisotropic. As for the strained monolayer β-AuSe, it is susceptible to deformation by uniaxial tensile strain. It remains the semic

SUBMITTER: Chen QY 

PROVIDER: S-EPMC9031954 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature