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

Joel B. Varley | Zendy; Xiaoqing He | Zendy; Angus Rockett | Zendy; Vincenzo Lordi | Zendy

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

Author(s) -

Joel B. Varley,

Xiaoqing He,

Angus Rockett,

Vincenzo Lordi

Publication year - 2017

Publication title -

acs applied materials and interfaces

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.535

H-Index - 228

eISSN - 1944-8252

pISSN - 1944-8244

DOI - 10.1021/acsami.6b14415

Subject(s) - materials science , nucleation , photovoltaics , spinodal decomposition , quaternary , miscibility , solid solution , thin film , absorption (acoustics) , copper indium gallium selenide solar cells , phase (matter) , crystallography , chemistry , chemical engineering , photovoltaic system , thermodynamics , nanotechnology , metallurgy , ecology , paleontology , physics , polymer , organic chemistry , composite material , biology , engineering

One route to decreasing the absorption in CdS buffer layers in Cu(In,Ga)Se 2 and Cu 2 ZnSn(S,Se) 4 hin-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-x Zn x O y S 1-y ) alloys within a regular solution model. Our results identify that full miscibility of most Cd 1-x Zn x O y S 1-y compositions and even binaries like Zn(O,S) is outside typical photovoltaic processing conditions. 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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