Ab initio calculations of structural,electronic, and optical properties of Cu2HgSnSe4 |
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| Affiliation: | 1. Division of Materials Science and Engineering, Shenzhen Graduate School, Harbin Institute of Technology, Shenzhen 518055, PR China;2. Center for Composite Materials, Harbin Institute of Technology, Harbin 150001, PR China;3. School of Optoelectronic Science and Engineering, Huazhong University of Science and Technology, Wuhan 430074, PR China;1. Department of Natural Science, Chiba Institute of Technology, Shibazono, Narashino 275-0023, Japan;2. Department of Physics, Tohoku University, Aoba-ku, Sendai 980-8578, Japan;1. Laboratoire de Physique Théorique, Université de Tlemcen, B.P. 230, 13000 Tlemcen, Algeria;2. École Préparatoire Sciences et Techniques, département de Physique BP 165 R.P., 13000 Tlemcen, Algeria;3. New Technologies - Research Center, University of West Bohemia, Univerzitni 8, 306 14 Pilsen, Czech Republic;4. Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007 Kangar, Perlis, Malaysia;1. Academy of Scientific and Innovative Research (AcSIR), New Delhi, 110020, India;2. CSIR-National Physical Laboratory (NPL), Dr. K.S. Krishnan Road, New Delhi, 110012, India |
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| Abstract: | The electronic structure of Cu2HgSnSe4 in stannite structure is studied by the first-principles calculations. This material is a direct band-gap compound. In addition, the dielectric function, absorption coefficient, reflectivity, and energy-loss function are studied using the density functional theory within the generalized gradient approximation. We discuss the optical transitions between the valence bands and the conduction bands in the spectra of the imaginary part of the dielectric function at length. High and wide optical absorption spectrum is obtained. There are several prominent peaks for Cu2HgSnSe4 in the reflectivity spectra. And a rapid decrease of reflectance corresponds to the prominent peak in the energy-loss spectrum. |
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