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Title:

Halide-Driven Formation of Lead Halide Perovskites: Insight from Ab Initio Molecular Dynamics Simulations

Document type:
Zeitschriftenaufsatz
Author(s):
Kaiser, W.; Mosconi, E.; Alothman, A.A.; Meggiolaro, D.; Gagliardi, A.; De Angelis, F.
Abstract:
Controlling the crystallization mechanism of metal halide perovskites is of utmost importance to grow defect-less perovskite layers for efficient solar cells and optoelectronic devices. Despite its relevance, there is a lack of microscopic understanding of the nucleation and crystallization processes during the formation of the perovskite phase from its precursors. To unveil the electronic and atomistic features of this process we carry out ab initio molecular dynamics simulations on a model sys...     »
Journal title:
Mater. Adv.,2, 3915-3926 2021-05
Year:
2021
Year / month:
2021-05
Quarter:
2. Quartal
Month:
May
Language:
en
Fulltext / DOI:
doi:10.1039/D1MA00371B
WWW:
https://pubs.rsc.org/en/content/articlehtml/2021/ma/d1ma00371b
Publisher:
Royal Society of Chemistry
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