Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 43, Pages 24884-24889Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp508840s
Keywords
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Funding
- National Science Foundation (NSF) [CHE-1230924, CHE-1230929, ACT-1053575]
- Office of Science of the U.S. Department of Energy [DE-ACO2-05CH11231]
- Division Of Materials Research
- Direct For Mathematical & Physical Scien [1230924] Funding Source: National Science Foundation
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Cation disorder plays a major role in the performance deterioration of Cu2ZnSn(S,Se)(4) (CZTSSe) photovoltaic (PV) absorbers. Unfortunately the quantitative impact of cation disorder in this material is not well understood. Here, we show that changes in microstate configurational entropy (S-MCE), predicted by a combination of statistical mechanics, density functional theory, and phonon calculations, can quantitatively describe cation disorder and the associated properties in CZTSSe. For example, the predicted critical temperature of the second-order phase transition and the thermal expansion anomaly of CZTS based on SMCE are in good agreement with experiments. We further reveal that the more separated is the same kind of cations (Cu, Zn, or Sn), the lower the energy of the corresponding microstate will be, implying the maximum entropy probability distribution of cations at high temperatures. It is suggested that the introduction of SMCE can serve as a framework to quantitatively understand and tailor cation disorder and associated properties for synthesis of the high-quality CZTS-based solar cells.
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