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 semiconductor when applying different strains within an extensive range; however, only the biaxial compressive strain is beyond −12%, leading to a semiconductor–semimetal transition. Furthermore, it can maintain relatively stable optical properties under a high strain rate, whereas the change in optical properties is unpredictable when applying different strains. Finally, we suggest that the excellent carrier transport properties of the strain-free monolayer β-AuSe and the stable electronic properties of the strained monolayer β-AuSe originate from the p–d hybridization effect. Therefore, we predict that monolayer β-AuSe is a promising flexible semiconductive photoelectric material in the high-efficiency nano-electronic and nano-optoelectronic fields.