Research article accepted by Chemistry of Materials
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发布时间：2024-03-30
发布时间：2024-03-30
文章标题：Research article accepted by Chemistry of Materials
内容：
Our work "Mixed-Halide Perovskite Alloys CsPb(I1-xBrx)3 and CsPb(Br1-xClx)3: New Insight of Configurational Entropy Effect from First Principles and Phase Diagrams" by Fang Pan, Junni Zhai, Jinyu Chen, Lin Yang, Hua Dong, Fang Yuan, Zhuangde Jiang, Wei Ren, Zuo-Guang Ye, Guo-Xu Zhang, and Jingrui Li* has been accepted by Chem. Mater. Thank to the smallest model systems, we can perform traverse DFT studies for all possible configurations and therewith calculate the thermodynamic state functions at each temperature. Helmholtz free energy convex hulls are generated, indicating for the first time that the traditional mixing entropy based on the ideal solution model significantly overestimate the entropy stabilization effect. With the phonon vibration correction, we have calculated the temperature - composition phase diagrams for both alloys which semi-quantitatively agree with experiments.