Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study |
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| Affiliation: | 1. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, PR China;2. School of Physics and Electronic Information, Huaibei Normal University, Huaibei, Anhui 235000, PR China;3. Wendian College, Anhui University, Hefei 230601, PR China;1. Key Laboratory of Optoelectronic Technology & Systems of the Education Ministry of China, College of Optoelectronic Engineering, Chongqing University, Chongqing 400044, China;2. Institute for Structure and Function, Chongqing University, Chongqing 401331, China;3. State Key Laboratory of Safety and Control for Chemicals, SINOPEC Research Institute of Safety Engineering, Qingdao 266000, China;1. State Key Laboratory of Fine Chemicals, Key Laboratory of Industrial Ecology and Environmental Engineering (MOE), School of Environmental Science and Technology, Dalian University of Technology, Dalian 116024, China;2. Department of Chemical Engineering, Curtin University, GPO Box U1987, Perth, WA 6845, Australia |
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| Abstract: | Energy bands, effective mass of carriers, absolute band edge positions and optical properties of tetragonal AgInS2 were calculated using a first-principles approach with the exchange correlation described by B3LYP hybrid functional. The results indicate that tetragonal AgInS2 has a direct band gap of 1.93 eV, which reproduce well experimental value. Calculated effective masses of electrons and holes are both small which are beneficial to separation and migration of electron and hole pairs. This implies that AgInS2 has good photocatalytic performance. The calculated optical characteristics indicate that AgInS2 has a slight anisotropy for both the real and imaginary parts of the dielectric function and exhibits large optical absorption in the visible light region. Furthermore, the calculated band edge positions in (100), (010) and (001) surfaces indicate that tetragonal AgInS2 is beneficial to the reduction and oxidation of water to hydrogen and oxygen under visible light irradiation. |
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| Keywords: | Ab initio calculations Electronic structure |
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