Stability of Cd1–xZnxOyS1–y Quaternary Alloys Assessed with First-Principles Calculations

Varley, Joel B.; He, Xiaoqing; Rockett, Angus; Lordi, Vincenzo

doi:10.1021/acsami.6b14415

Title: Stability of Cd_1–xZn_xO_yS_1–y Quaternary Alloys Assessed with First-Principles Calculations

Journal Article · Wed Feb 08 00:00:00 EST 2017 · ACS Applied Materials and Interfaces

DOI:https://doi.org/10.1021/acsami.6b14415· OSTI ID:1367961

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Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of Illinois at Urbana-Champaign, Urbana, IL (United States)

One route to decreasing the absorption in CdS buffer layers in Cu(In,Ga)Se₂ and Cu₂ZnSn(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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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1367961

Report Number(s):: LLNL-JRNL-708939; TRN: US1701986

Journal Information:: ACS Applied Materials and Interfaces, Vol. 9, Issue 7; ISSN 1944-8244

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 6 works

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Cited By (1)

Bandgap of cubic ZnS _1-x O _x from optical transmission spectroscopy Huso, Jesse; Bergman, Leah; McCluskey, Matthew D. Journal of Applied Physics, Vol. 125, Issue 7 https://doi.org/10.1063/1.5064371	journal	February 2019

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Title: Stability of Cd1–xZnxOyS1–y Quaternary Alloys Assessed with First-Principles Calculations

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Title: Stability of Cd_1–xZn_xO_yS_1–y Quaternary Alloys Assessed with First-Principles Calculations