Role of dispersive interactions in determining structural properties of organic-inorganic halide perovskites: Insights from first-principles calculations

David A. Egger, Leeor Kronik

Publikation: Beitrag in FachzeitschriftArtikelBegutachtung

200 Zitate (Scopus)

Abstract

A microscopic picture of structure and bonding in organic-inorganic perovskites is imperative to understanding their remarkable semiconducting and photovoltaic properties. On the basis of a density functional theory treatment that includes both spin-orbit coupling and dispersive interactions, we provide detailed insight into the crystal binding of lead-halide perovskites and quantify the effect of different types of interactions on the structural properties. Our analysis reveals that cohesion in these materials is characterized by a variety of interactions that includes important contributions from both van der Waals interactions among the halide atoms and hydrogen bonding. We also assess the role of spin-orbit coupling and show that it causes slight changes in lead-halide bonding that do not significantly affect the lattice parameters. Our results establish that consideration of dispersive effects is essential for understanding the structure and bonding in organic-inorganic perovskites in general and for providing reliable theoretical predictions of structural parameters in particular.

OriginalspracheEnglisch
Seiten (von - bis)2728-2733
Seitenumfang6
FachzeitschriftJournal of Physical Chemistry Letters
Jahrgang5
Ausgabenummer15
DOIs
PublikationsstatusVeröffentlicht - 7 Aug. 2014
Extern publiziertJa

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