Crystallization of FAPbI3: Polytypes and stacking faults

被引：3
|
作者：
Ahlawat, Paramvir [1 ,2 ]
机构：
[1] Univ Cambridge, Yusuf Hamied Dept Chem, Cambridge CB2 1EW, England
[2] Ecole Polytech Fed Lausanne EPFL, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland
来源：
JOURNAL OF CHEMICAL PHYSICS | 2023年 / 159卷 / 15期
基金：
瑞士国家科学基金会;
关键词：
MOLECULAR-DYNAMICS; REPLICA-EXCHANGE; HALIDE PEROVSKITES; PHASE-TRANSITIONS; CRYSTAL-GROWTH; FORMAMIDINIUM; SIMULATION; POLYMORPHISM; EFFICIENCY; EMERGENCE;
D O I：
10.1063/5.0165285
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Molecular dynamics simulations are performed to study the crystallization of formamidinium lead iodide. From all-atom simulations of the crystal growth process and the delta-alpha-phase transitions, we try to reveal the formation of various stack-faulted intermediate defected structures and report various polytypes of formamidinium lead iodide that are observed from simulations. (c) 2023 Author(s).
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页数：8
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