Crystallization of FAPbI3: Polytypes and stacking faults

被引：4

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).

引用

页数：8

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