Defect formation energetics at the grain boundary in CuInSe₂ using first-principles calculations

• YAMAGUCHI Hiroyuki

  Institute of Industrial Science, University of Tokyo

• MIZOGUCHI Teruyasu

  Institute of Industrial Science, University of Tokyo

抄録

We investigated defect formation energetics at the grain boundary (GB) in CuInSe₂ (CIS) using first-principles calculations. We focused on the (112)[110] ∑3 twin GB in CIS because this GB is known to be easily formed in CIS. Formation energies and accompanied atomic relaxation of neutral Cu, In, and Se vacancies (V_Cu⁰, V_In⁰, and V_Se⁰), the In antisite defect (In_Cu⁰), and the Schottky defect (In_Cu²⁺ + 2V_Cu⁻) were investigated in the bulk and GB. We found that CIS shows characteristic atomic relaxation after vacancy formation, and V_Cu⁰ is the most energetically favorable defect in both the bulk and the GB. Furthermore, we found that (112)[110] ∑3 twin GB does not promote the formation of the Cu vacancy under all conditions, whereas it relatively promotes the formation of the Se vacancy under metal-rich conditions.

収録刊行物

• Journal of the Ceramic Society of Japan

  Journal of the Ceramic Society of Japan 122 (1426), 469-472, 2014

  公益社団法人 日本セラミックス協会

キーワード

• Photovoltaic cell
• CuInSe2
• First principles calculation

詳細情報

• CRID: 1390282680263949952
• NII論文ID: 130004480258
• DOI: 10.2109/jcersj2.122.469
• ISSN: 13486535
• ISSN: 18820743
• Web Site: https://www.jstage.jst.go.jp/article/jcersj2/122/1426/122_JCSJ-P13246/_pdf
• 本文言語コード: en
• データソース種別:
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  • Crossref
  • CiNii Articles
  • KAKEN
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