Electronic and Optical Properties of Monolayer Hexagonal ZnSe from DFT Approach
Abstract
In this study, we have used the DFT approximation to investigate the electrical and optical characteristics of the hexagonal monolayer ZnSe compound. According to our calculations, ZnSe in a monolayer exhibits a Γ–M route symmetry transition, making it a direct band semiconductor. In excellent agreement with the experimental findings, the measured electronic band gap is around 2.66 eV. As a function of photon energy, the optical spectra of hexagonal ZnSe are measured in the x and z directions. With the majority of the optical response located along the x-axis, the absorption coefficient is highly anisotropic. The UV-Vis violet-blue spectrum's maximal absorption intensity is approximately 8×104 cm-1. Our optical spectrum results made sense of the experimental findings.
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