PAPERS
Abstract: The electronic structure of pure and S-doped chalcopyrite CuInSe2 is investigated using a first-principles pseudopotential method in the generalized gradient approximation.The calculation indicates that the band gap of CuInSe2 broadens as S-doping concentration increases.We find that the decreased lattice volume due to isovalent S-doping in CuInSe2 has a significant impact on the band gap broadening phenomena.This physical insight is further discussed with the study of the electronic structure and bond length changes.
Key words: first-principles calculation, CuInSe2, band gap broadening
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Received: 18 August 2015 Revised: 21 May 2008 Online: Published: 01 October 2008
| Citation: |
Chen Xiang, Zhao Yujun, Yao Ruohe, He Julong. Impact of Lattice Volume on the Band Gap Broadening of Isovalent S-Doped CuInSe2[J]. Journal of Semiconductors, 2008, 29(10): 1883-1888.
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Chen X, Zhao Y J, Yao R H, He J L. Impact of Lattice Volume on the Band Gap Broadening of Isovalent S-Doped CuInSe2[J]. J. Semicond., 2008, 29(10): 1883.
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