American Journal of Optics and Photonics
Volume 4, Issue 4, August 2016, Pages: 32-39
Received: Sep. 15, 2016;
Accepted: Oct. 13, 2016;
Published: Nov. 3, 2016
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Bo Gao, Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, China
Fu-Ling Tang, Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, China
Hong-Tao Xue, Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, China
Fu-Zhen Zhang, Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, China
Yu-Wen Cheng, Department of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou, China
We used the first-principles calculations based on density functional theory to calculate the electronic and optical properties of wurtzite CuInS2 (WZ-CuInS2) in which the copper and indium atoms share the same lattice site. It is found that WZ-CuInS2 is metallic for local aggregative indium and copper atomic configurations, or is a semiconductor for local even-distributed configurations. Metallic configurations have higher lattice energies while semi conductive configurations have lower lattice energies. As the degree of the local aggregation of Cu and In atoms increases, the band gap of the WZ-CuInS2 decreases. The optical properties of WZ-CuInS2 were also calculated and found that the optical band gap also decreases as local aggregation of Cu and In atoms with increases. The metallic configurations have a higher absorption coefficient.
Configuration Dependent Electronic and Optical Properties of WZ-CuInS2, American Journal of Optics and Photonics.
Vol. 4, No. 4,
2016, pp. 32-39.
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