Effects of thermal disorder on the electronic structure of halide perovskites: Insights from MD simulations

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dc.citation.issue40
dc.citation.rankM21
dc.citation.spage25693
dc.citation.volume20
dc.contributor.authorMladenović, Marko
dc.contributor.authorVukmirović, Nenad
dc.date.accessioned2024-07-01T12:48:23Z
dc.date.available2024-07-01T12:48:23Z
dc.date.issued2018-10-28
dc.description.abstractThe effects of thermal disorder on the electronic properties of organic/inorganic halide perovskites were investigated using ab initio molecular dynamics simulations. It was generally found that band gap variations due to effects of thermal disorder are the largest in materials with the smallest lattice constant. The factors that may lead to departure from this trend include the degree of rotational and translational motion of the organic cation and the strength of its dipole. It was found that the contribution of the flexible organic part to the band gap variations is considerably smaller than the contribution of the inorganic part of the material. The results of our simulations indicate that band gap variations in halide perovskites fall within the range exhibited in inorganic semiconductors.
dc.identifier.doi10.1039/c8cp03726d
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.scopus2-s2.0-85055078591
dc.identifier.urihttps://pub.ipb.ac.rs/handle/123456789/160
dc.identifier.wos000448345800015
dc.language.isoen
dc.publisherRoyal Society of Chemistry
dc.relation.ispartofPhysical Chemistry Chemical Physics
dc.relation.ispartofabbrPhys. Chem. Chem. Phys.
dc.rightsrestrictedAccess
dc.titleEffects of thermal disorder on the electronic structure of halide perovskites: Insights from MD simulations
dc.typeArticle
dc.type.versionpublishedVersion
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