Crystallization of FAPbI3: Polytypes and stacking faults
Ahlawat, Paramvir
2023

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Abstract

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).

Details

Title Crystallization of FAPbI3: Polytypes and stacking faults
Author(s) Ahlawat, Paramvir
Published in Journal Of Chemical Physics
Volume 159
Issue 15
Pages 151102
Date 2023-10-21
Publisher Aip Publishing, Melville
ISSN 0021-9606
1089-7690
Keywords
DOI https://doi.org/10.1063/5.0165285
Other identifier(s) View record in Web of Science
Laboratories LSMO
Record Appears in Scientific production and competences > SB - School of Basic Sciences > ISIC - Institute of Chemical Sciences and Engineering > LSMO - Laboratory of molecular simulation
Peer-reviewed publications
Work produced at EPFL
Journal Articles
Published
Grant I am greatly thankful to Dr. Zhi Wang for his enormous help with Tinker-GPU code. I am sincerely thankful to insightful discussions, guidance and encouragement from Professor Michael Graetzel, Professor Chris Pickard, Professor Henry Snaith, Professor Davi
Department of Theoretical Chemistry at University of Cambridge: P500PN_206693
Swiss National Science Foundation through post-doc mobility Fellowship
Swiss National Science Foundation (SNF): P500PN_206693
Record creation date 2024-02-16

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