Journal
VACUUM
Volume 182, Issue -, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.vacuum.2020.109597
Keywords
DFT-1/2; ML h-ZnSe; Band gap; Magnetic moment; Vacancy defects
Funding
- Department of Science and Technology SERB (CRG DST-SERB, New Delhi India) [CRG/2018/000009(Ver-1)]
- Research Center of Female Scientific and Medical College, King Saud University
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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 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.
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