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

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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 Γ−Γ symmetry. The measured value of electronic band gap is ~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 (λ). The absorption coefficient is highly anisotropic with majority of optical response lies along x-axis. The maximum absorption intensity is ~6.5 × 104cm−1 in violet-blue range of UV–Vis spectra. Our results of optical spectra comprehended the experimental results.