First principles study of electronic and optical properties of the ternary SnSb4S7 using modified Becke-Johnson potential |
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| Affiliation: | 1. Laboratoire de Physique de la Matière Condensée, Faculté des Sciences de Tunis, Tunis-El Manar University, 2092, Tunisia;2. King Khalid University, Faculty of Science, Physics, Department, P.O. Box 9004, Abha 61413, Saudi Arabia;3. Laboratoire de Physique des Rayonnements, Département de Physique, Faculté des Sciences, Université Badji Mokhtar, Annaba 23000, Algeria;1. Department of Material Science and Engineering, Yonsei University, 262 Seong Sanno, Seodaemun-gu, Seoul 120-749, Republic of Korea;2. Eugene Technology Materials, 304 Sinwon-ro, Yeongtong-gu, Suwon-si, Gyeonggi-do 443-380, Republic of Korea;3. R&D Division SK Hynix, 209 Gyeongchung-daero, Bubal-eub, Icheon-si, Gyeonggi-do 467-701 Republic of Korea;1. School of Chemistry & Physics, University of KwaZulu-Natal, Pietermaritzburg Campus, Private Bag X01, Scottsville 3209, South Africa;2. Department of Physics and Engineering Physics, Obafemi Awolowo University Ile-Ife, Nigeria;1. Unité de physique des dispositifs à semi-conducteurs, Tunis EL MANAR University, 2092 Tunis, Tunisia;2. Faculté des Sciences de Bizerte, Université de Carthage, Zarzouna 7021, Tunisia;3. Physics Department, Faculty of Arts and Sciences, Marmara University, Göztepe, Istanbul 34722, Turkey;1. Department of Physics, University of Calcutta, 92, Acharya Prafulla Chandra Road, Kolkata 700009, India;2. Department of Physics, Bose Institute, 93/1, Acharya Prafulla Chandra Road, Kolkata 700009, India |
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| Abstract: | The electronic and optical properties of SnSb4S7 compound are calculated by the full-potential linearized augmented plane-wave (FP-LAPW) method. The density of states (DOS) is carried out by the modified Becke-Johnson (mBJ) exchange potential approximation based on density functional theory (DFT). The compound SnSb4S7 has a monoclinic structure with the space group P21/m with lattice parameters of a=11.331 Å, b=3.865 Å and c=13.940 Å. The band gap is calculated to be 0.8 eV. The optical parameters, like dielectric constant, refractive index, reflectivity and energy loss function were also calculated and analyzed. The present work provides information about variation of the electronic and optical properties which reveals that SnSb4S7 is suitable for optoelectronic devices. |
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| Keywords: | DFT calculations mBJ method Electronic structure Optical properties |
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