Abstract
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 (SMCE), 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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
