Band‐Edge Electronic Structure of β‐In2S3: The Role of s or p Orbitals of Atoms at Different Lattice Positions |
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| Authors: | Dr Zongyan Zhao Yuechan Cao Juan Yi Xijia He Chenshuo Ma Prof Dr Jianbei Qiu |
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| Institution: | 1. School of Materials Science and Engineering, Kunming University of Science and Technology, Key Laboratory of Advanced Materials of Yunnan Province, Kunming University of Science and Technology;2. Key Laboratory of Rare‐Precious and Nonferrous, Metal Advanced Materials, Ministry of Education, Kunming University of Science and Technology, Kunming 650093 (China), Fax: (+86)?871‐5188856 |
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| Abstract: | As a promising solar‐energy material, the electronic structure and optical properties of Beta phase indium sulfide (β‐In2S3) are still not thoroughly understood. This paper devotes to solve these issues using density functional theory calculations. β‐In2S3 is found to be an indirect band gap semiconductor. The roles of its atoms at different lattice positions are not exactly identical because of the unique crystal structure. Additonally, a significant phenomenon of optical anisotropy was observed near the absorption edge. Owing to the low coordination numbers of the In3 and S2 atoms, the corresponding In3‐5s states and S2‐3p states are crucial for the composition of the band‐edge electronic structure, leading to special optical properties and excellent optoelectronic performances. |
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| Keywords: | conducting materials density functional theory electronic structure indium sulfide optical properties |
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