Crystal structure prediction of quasi-two-dimensional lead halide perovskites

Ovčar, Juraj; Grisanti, Luca; Mladineo, Bruno; Djurišić, Aleksandra B.; Popović, Jasminka; Lončarić, Ivor (2023) Crystal structure prediction of quasi-two-dimensional lead halide perovskites. Physical Review B, 107 (17). ISSN 2469-9950

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Abstract

Two-dimensional lead halide perovskites are promising materials for optoelectronics due to the tunability of their properties with the number of lead halide layers and the choice of an organic spacer. Physical understanding for the rational design of materials primarily requires knowledge of crystal structure. Two-dimensional lead halide perovskites are usually prepared in the form of films, complicating the experimental determination of structure. To enable theoretical studies of experimentally unresolvable structures as well as high-throughput virtual screening, we present an algorithm for crystal structure prediction of lead halide perovskites. Using an automatically prepared classical potential we show that our algorithm enables fast access to a structure that can be used for further first-principles studies.

Item Type:	Article
Uncontrolled Keywords:	perovskites; density functional theory ; molecular dynamics
Subjects:	NATURAL SCIENCES > Physics NATURAL SCIENCES > Physics > Condensed Matter Physics
Divisions:	Division of Materials Physics Theoretical Physics Division
Projects:	Project title Project leader Project code Project type 2D i kvazi-2D perovskiti: od ciljanog strukturnog dizajna do poboljšane učinkovitosti i stabilnosti- Željko Skoko; Jasminka Popović PZS-2019-02-2068 HRZZ
Depositing User:	Ivor Lončarić
Date Deposited:	15 Jan 2025 13:14
URI:	http://fulir.irb.hr/id/eprint/9468
DOI:	10.1103/PhysRevB.107.174109

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