Electronic and optical properties of pure and Ce3+-doped CaS single crystals: a first-principles prediction |
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| Authors: | Chen Zhong-Jun and Tian Dong-Bin |
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| Institution: | Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China;School of Microelectronic and Solid-State Electronic, University of Electronic Science and Technology of China, Chengdu 610054, China |
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| Abstract: | This paper investigates the electronic and optical properties for pure and Ce3+-doped CaS crystals by using the first-principles total energy calculations. The results show that CaS:Ce has a direct band gap of 2.16 eV, and the top of the valence band is determined by S 3p states and the bottom of the conduction band is determined by Ce 4f states, respectively. Our results validate that the yellow emission from CaS:Ce is produced by doped cerium and the green emission quenches at 12.5% cerium concentration. The Ce-S bond shows more covalent character than the Ca-S bond. |
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| Keywords: | CaS:Ce density functional theory electronic properties optical properties |
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