First-principles study of structural,electronic, and optical properties of ZnSnO3 |
| |
| Authors: | Hai Wang Haitao Huang Biao Wang |
| |
| Institution: | 1. Department of Applied Physics and Materials Research Center, The Hong Kong Polytechnic University, Hong Kong, China;2. School of Physics and Engineering, Sun Yat-sen University, Guangzhou 510275, China;1. School of Environment, Henan Normal University, Key Laboratory for Yellow River and Huai River Water Environmental and Pollution Control Ministry of Education, Henan Key Laboratory for Environmental Pollution Control, Xinxiang, Henan 453007, PR China;2. Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom;3. School of Chemistry and Chemical Engineering, Henan Normal University, Xinxiang, Henan 453007, PR China;1. School of Earth and Environment, Anhui University of Science and Technology, Huainan, 232001, PR China;2. School of Chemical Engineering, Anhui University of Science and Technology, Huainan, 232001, PR China;1. School of Microelectronics, Tianjin University, Tianjin 300072, China;2. Tianjin Key Laboratory of Imaging and Sensing Microelectronic Technology, Tianjin University, Tianjin 300072, China;3. Key Laboratory for Advanced Ceramics and Machining Technology, Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China;1. School of Energy and Power, Jiangsu University of Science and Technology, Zhenjiang, Jiangsu 212003, PR China;2. School of Material Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, PR China;3. School of Environmental and Chemical Engineering, Jiangsu University of Science and Technology, Zhenjiang 212003, PR China;1. School of Microelectronics, Tianjin University, Tianjin 300072, China;2. Tianjin Key Laboratory of Imaging and Sensing Microelectronic Technology, Tianjin University, Tianjin 300072, China;3. Key Laboratory for Advanced Ceramics and Machining Technology, Ministry of Education, School of Materials Science and Engineering, Tianjin University, Tianjin 300072, China |
| |
| Abstract: | The structural, electronic, and optical properties of ZnSnO3 were investigated using density functional theory within the generalized gradient approximation. The structure parameters obtained agree well with the experimental results. The electronic structures indicate that ZnSnO3 is a semiconductor with a direct band gap of 1.0 eV. The calculated optical spectra can be assigned to contributions of the interband transitions from valence band O 2p levels to conduction band Sn 5s levels or higher conduction band Zn 3d levels in the low-energy region, and from O 2p to Sn 5p or Zn 4p conduction band in the high-energy region. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
