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

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- and Se- electrons.