First-principles materials design of CuInSe2-based high-efficiency photovoltaic solar cells |
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Authors: | Yoshimasa Tani Kazunori Sato Hiroshi Katayama-Yoshida |
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Institution: | 1. Graduate School of Engineering Science, Osaka University, 1-3 Machikaneyama, Toyonaka, Osaka 560-8531, Japan;2. PRESTO, Japan Science and Technology Agency (JST), 4-1-8 Honcho Kawaguchi, Saitama 332-0012, Japan |
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Abstract: | Based on ab initio electronic structure calculations by self-interaction-corrected local-density-approximation (SIC-LDA) with the Korringa–Kohn–Rostoker coherent potential approximation (KKR-CPA), we propose a materials design for high efficiency photovoltaic solar cells (PVSCs). It is shown that (i) the concentration dependence of the mixing energy of CuIn1−xGaxSe2 shows upward convexity, thus this system favors phase separation. Due to the type II band alignment between CuInSe2 and CuGaSe2, efficient electron–hole separation is realized in decomposed phase of this system. (ii) CuIn1−xZn0.5xSn0.5xSe2 has a direct band gap and no impurity state appears in the gap. Therefore, cost reduction is possible by using Zn and Sn instead of In. (iii) n-type CuAl1−xSnxS2 and p-type Cu1−xVCuxAlS2 have negative activation energy for doped impurities and are expected to be low-resistive transparent conducting sulfides, which should be useful for CuInSe2-based PVSCs. |
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Keywords: | Photovoltaic solar cell Chalcopyrite CuInSe2" target="_blank">gif" overflow="scroll">CuInSe2 Cu(InGa)Se2" target="_blank">gif" overflow="scroll">Cu(InGa)Se2 Cu2(In2 Zn Sn)Se2 Zn )Se2" target="_blank">Sn)Se2 Ab initio calculation Materials design |
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