Electronic Structures and Effects of S Substitutions in CuIn(S_<0.875>X_<0.125>)_2 (X = O, N, P, C, Si or B)
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概要
- 論文の詳細を見る
We have studied the electronic structures of CuIn(S_<0.875>X_<0.125>)_2 (X=O, N, P, C, Si or B) based on the ab-initio electronic band structure calculations using the augmented spherical wave (ASW) method. For p-type CuInS_2 crystals doped with N, P, C, Si or B, compared with the case of undoped CuInS_2, we have found a smaller energy difference between the center of gravity of 3d bands of Cu close to dopants and that of the outermost p bands of ligands of the Cu atoms. We have clarified tire mechanism of dependence of the hybridization between Cu 3d states and the outermost p states of dopants, X, on the Cu to X bond character (ionic or covalent).
- 社団法人応用物理学会の論文
- 1996-03-15
著者
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Yamamoto Tetsuya
Department Of Chemical Engineering Graduate School Of Engineering Hiroshima University
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Katayama-yoshida Hiroshi
Department Of Computational Science Asahi Chemical Industry Co. Ltd.:presto Japan Science And Techno
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Katayama-yoshida Hiroshi
Department Of Physics Graduate School Of Science Tohoku University:institute Of Scientific And Indus
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Yamamoto Tetsuya
Department Of Astronomy School Of Science The University Of Tokyo
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Katayama-Yoshida Hiroshi
Department of Computational Nanomaterials Design, Nanoscience and Nanotechnology Center, The Institute of Scientific and Industrial Research (ISIR), Osaka University, 8-1 Mihogaoka, Ibaraki, Osaka 567-0047, Japan
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