Theoretical investigation of the structural,elastic, electronic and optical properties of the ternary indium sulfide layered structures AInS2 (A = K,Rb and Cs) |
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| Affiliation: | 1. Département des Sciences de la Matière, Faculté des sciences, Université Amar Telidji, BP 37G, Laghouat, 03000, Algeria;2. Fundamental and Applied Physics Laboratory-Physics Department University of Blida 1, Algeria;3. Département des Sciences de la Matière, Faculté des sciences, University Amar Telidji, BP 37G, Laghouat, 03000, Algeria;4. Laboratoire de Caractérisation et Valorisation des Ressources Naturelles, Université de Bordj Bou Arreridj, 34000, Algeria;5. Laboratory for Developing New Materials and their Characterizations, Department of Physics, Faculty of Science, University Ferhat Abbas Setif 1, 19000 Setif, Algeria;6. Laboratoire de Physique des Matériaux, Université Ammar Telidji, BP 37G, Laghouat 03000, Algeria;7. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;1. Laboratory Studies of Surface and Interfaces of Solid Materials (LESIMS), Department of Physics, Faculty of Sciences, University Badji Mokhtar, P.O. Box 12, Annaba 23000, Algeria;2. Department of Physics, College of Science, University of Bahrain, PO Box 32038, Bahrain;3. Department of Physics and Astronomy, Uppsala University, 751 20 Uppsala, Sweden;1. Department of Physics, Kemerovo State University, 650043 Kemerovo, Russia;2. Nanoelectronics and Nanophotonics Laboratory, National Research Tomsk State University, 634050 Tomsk, Russia;1. National Renewable Energy Laboratory, Golden, CO 80401, USA;2. Department of Chemical Engineering, University of Florida, Gainesville, FL 32611, USA;3. Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA;1. National Renewable Energy Laboratory, 15013 Denver West Pkwy, Golden, CO 80401, USA;2. Department of Chemical Engineering, University of Florida, Gainesville, FL 32611, USA;3. Department of Aeronautics and Astronautics, National Cheng Kung University, Tainan 70101, Taiwan;1. Laboratory Studies of Surface and Interfaces of Solid Matter (LESIMS), Department of Physics, Faculty of Sciences, University Badji Mokhtar of Annaba, Algeria;2. Laboratoire de Modélisation et Simulation en Sciences des Matériaux, Université Djillali Liabès de Sidi Bel-Abbès, Sidi Bel-Abbès, 22000, Algeria;3. Laboratoire de Physique Quantique et de Modélisation Mathématique de La Matière (LPQ3M), Université de Mascara, 29000, Algeria;4. Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310, Johor, Malaysia;5. Centre for High Energy Physics, University of the Punjab, Quaid-e-Azam Campus, 54590, Lahore, Pakistan;6. Laboratory for Developing New Materials and Their Characterization, University of Setif 1, 19000, Setif, Algeria;7. Ecole Supérieure en Sciences Appliquées, B. P. 165, 13000, Tlemcen, Algeria;8. School of Physical Science and Technology, Southwest University, Chongqing, 400715, People''s Republic of China;9. Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh, 11451, Saudi Arabia |
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| Abstract: | Ab initio calculations were performed to investigate the structural, elastic, electronic and optical properties of the ternary layered systems AInS2 (A = K, Rb and Cs). The calculated structural parameters are in good agreement with the existing experimental data. Analysis of the electronic band structure shows that the three studied materials are direct band-gap semiconductors. Density of states, charge transfers and charge density distribution maps were computed and analyzed. Numerical estimations of the elastic moduli and their related properties for single-crystal and polycrystalline aggregates were predicted. The optical properties were calculated for incident radiation polarized along the [100], [010] and [001] crystallographic directions. The studied materials exhibit a noticeable anisotropic behaviour in the elastic and optical properties, which is expected due to the symmetry and the layered nature of these compounds. |
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| Keywords: | Ternary indium sulfide compounds Ab initio calculations Semiconductors Elastic constants Optical properties Electronic properties |
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