First-principle study of optical properties of (N,Ga) codoped ZnO |
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| Authors: | Fang-wei Xie Ping Yang Pei Li Li-qiang Zhang |
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| Institution: | 1. Department of Physics, University of Calcutta, 92 Acharya Prafulla Chandra Road, Kolkata 700009, India;2. Department of Physics, Bangabasi Morning College, 19 Rajkumar Chakraborty Sarani, Kolkata 700009, India;3. Department of Basic Science and Humanities, Calcutta Institute of Engineering and Management, 24/1A Chandi Ghosh Road, Kolkata 700040, India;4. Variable Energy Cyclotron Centre, 1/AF Bidhannagar, Kolkata 700064, India;5. Inter-University Accelerator Centre, P.O. Box 10502, Aruna Asaf Ali Marg, New Delhi 110067, India;6. Department of Physics and Meteorology, Indian Institute of Technology, Kharagpur 721302, India;1. Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, USA;2. Materials Science Division, Army Research Office, Research Triangle Park, NC 27709, USA;3. Materials Science Group, Inter University Accelerator Centre, Aruna Asaf Ali Marg, PO Box 10502, New Delhi 110 067, India;1. School of Science, Xi''an Shiyou University, Xi''an 710065, China;2. College of Physics and Information Technology, Shaanxi Normal University, Xi''an 710062, China;1. Key Laboratory of Advanced Materials of Yunnan Province & Key Laboratory of Advanced Materials of Non-Ferrous and Precious Rare Metals Ministry of Education, Kunming University of Science and Technology, Kunming 650093, China;2. Department of Materials Science and Engineering, Kunming University of Science and Technology, Kunming 650093, China |
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| Abstract: | To analyze the electronic structure and optical properties of (N, Ga) codoped ZnO, the parameters such as band structure, density of states, dielectric constant, absorption and reflection spectra of pure ZnO, N–Ga and 2N–Ga codoped ZnO were calculated by using first-principle method based on DFT (Density Functional Theory). The results demonstrated that the band gap of (N, Ga) codoped ZnO narrows, and 2N–Ga codoping can obtain a high-quality and more stable p-type ZnO. Compared with pure ZnO, the real and imaginary part of dielectric function of (N, Ga) codoped ZnO move toward a lower energy side; in ultraviolet region, the absorption spectrum reduces greatly, and the blue shift of reflectivity spectrum is observed; while in infrared region, the reflectivity spectrum of 2N–Ga codoped ZnO is twice that of pure ZnO or N–Ga codoped ZnO. The results provided certain theoretical reference for the study of ZnO-based transparent conductive thin films. |
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