Electronic, magnetic and optical properties of monolayer (ML) hexagonal ZnSe on vacancy defects at Zn sites from DFT-1/2 approach

In this work, we have investigated the electronic, magnetic and optical properties of hexagonal monolayer ZnSe compound via atomic vacancy defects by using DFT-1/2 approximation. Our calculations revealed that monolayer ZnSe is a direct band semiconductor with the transition along Gamma-Gamma symmetry. The measured value of electronic band gap is similar to 2.68 eV in very good agreement with the experimental results. The optical spectra of hexagonal ZnSe is measured along the x- and z-axis as a function of wave length (lambda). The absorption coefficient is highly anisotropic with majority of optical response lies along x-axis. The maximum absorption intensity is similar to 6.5 x 10(4)cm(-1) in violet-blue range of UV-Vis spectra. Our results of optical spectra comprehended the experimental results.