Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental-Theoretical Study

James Endres, David A. Egger, Michael Kulbak, Ross A. Kerner, Lianfeng Zhao, Scott H. Silver, Gary Hodes, Barry P. Rand, David Cahen, Leeor Kronik, Antoine Kahn

Research output: Contribution to journalArticle

173 Scopus citations

Abstract

We report valence and conduction band densities of states measured via ultraviolet and inverse photoemission spectroscopies on three metal halide perovskites, specifically methylammonium lead iodide and bromide and cesium lead bromide (MAPbI3, MAPbBr3, CsPbBr3), grown at two different institutions on different substrates. These are compared with theoretical densities of states (DOS) calculated via density functional theory. The qualitative agreement achieved between experiment and theory leads to the identification of valence and conduction band spectral features, and allows a precise determination of the position of the band edges, ionization energy and electron affinity of the materials. The comparison reveals an unusually low DOS at the valence band maximum (VBM) of these compounds, which confirms and generalizes previous predictions of strong band dispersion and low DOS at the MAPbI3 VBM. This low DOS calls for special attention when using electron spectroscopy to determine the frontier electronic states of lead halide perovskites.

Original languageEnglish (US)
Pages (from-to)2722-2729
Number of pages8
JournalJournal of Physical Chemistry Letters
Volume7
Issue number14
DOIs
StatePublished - Jul 21 2016

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

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