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

David A. Egger, Leeor Kronik

Research output: Contribution to journalArticlepeer-review

200 Scopus citations

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.

Original languageEnglish
Pages (from-to)2728-2733
Number of pages6
JournalJournal of Physical Chemistry Letters
Volume5
Issue number15
DOIs
StatePublished - 7 Aug 2014
Externally publishedYes

Keywords

  • density functional theory
  • dispersive interactions
  • lead-halide perovskites
  • photovoltaics
  • spin-orbit coupling
  • van der Waals interactions

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