Abstract
Mixed-anion perovskite materials exhibit tunable properties, such as band gaps, stability, and charge transport, by modulating the composition and arrangement of the anions. This tunability enables a wide range of applications in fields such as optoelectronics, catalysis, and energy storage. The structural diversity enriches the material properties and enhances performance; however, it also poses a significant challenge in determining stable structures. The stability of such alloy materials depends not only on the elemental composition but also on the arrangement of X/Y elements within the lattice. To improve the understanding of the structure–property relationship in these alloy systems, a thorough exploration of the vast compositional and configurational space is essential. Herein, we integrate the cluster expansion (CE) method with the atom classification model (ACM) to efficiently pre-screen candidate structures and identify stable configurations. By considering the arrangement of anions, which exhibit short-range ordering within octahedra and randomness between octahedra, we have designed correlation functions for the ACM to reasonably reflect these characteristics. This approach enabled us to identify configurations of BaTa(O1−xNx)3, RbPb(F1−xOx)3 and CsPb(Br1−xClx)3 with higher stabilities without significantly increasing computational costs.
Published Version
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 callSimilar Papers
Disclaimer: 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.
