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Title: Stability of Cd 1–xZn xO yS 1–y Quaternary Alloys Assessed with First-Principles Calculations

One route to decreasing the absorption in CdS buffer layers in Cu(In,Ga)Se 2 and Cu 2ZnSn(S,Se) 4 thin-film photovoltaics is by alloying. Here we use first-principles calculations based on hybrid functionals to assess the energetics and stability of quaternary Cd, Zn, O, and S (Cd 1–xZn xO yS 1–y) alloys within a regular solution model. Our results identify that full miscibility of most Cd 1–xZn xO yS 1–y compositions and even binaries like Zn(O,S) is outside typical photovoltaic processing conditions. Finally, the results suggest that the tendency for phase separation of the oxysulfides may drive the nucleation of other phases such as sulfates that have been increasingly observed in oxygenated CdS and ZnS.
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  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 1944-8244; TRN: US1701986
Grant/Contract Number:
Accepted Manuscript
Journal Name:
ACS Applied Materials and Interfaces
Additional Journal Information:
Journal Volume: 9; Journal Issue: 7; Journal ID: ISSN 1944-8244
American Chemical Society (ACS)
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
Country of Publication:
United States
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; alloy; buffer layer; CIGS; CZTS; density functional theory; thin-film photovoltaics
OSTI Identifier: