Small practical cluster models for perovskites based on the similarity criterion of central location environment and their applications

Developing universal theoretical models for perovskites (often denoted as ABX 3 ) can contribute to the rational design of novel perovskite photovoltaic materials. However, few models can be successfully applied to study the intrinsic electronic structure due to the poor accuracy and unaffordable co...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2022-06, Vol.24 (23), p.14375-14389
Hauptverfasser:	Chen, Yan, Ding, Xunlei, Yang, Luona, Wang, Yaya, Gurti, Joseph Israel, Wang, Mengmeng, Li, Wei, Wang, Xin, Yang, Weijie
Format:	Artikel
Sprache:	eng
Schlagworte:	Ammonia Angles (geometry) Bonding strength Cations Clusters Criteria Electron distribution Electronic structure Hydrogen bonding Molecular orbitals Perovskites Similarity Spatial distribution Two dimensional models
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