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

doi:10.1021/acs.jpclett.6b00946

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

Princeton University
Department of Materials and Interfaces
Weizmann Institute of Science

Research output: Contribution to journal › Letter › peer-review

432 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 language	English
Pages (from-to)	2722-2729
Number of pages	8
Journal	Journal of Physical Chemistry Letters
Volume	7
Issue number	14
DOIs	https://doi.org/10.1021/acs.jpclett.6b00946
State	Published - 21 Jul 2016
Externally published	Yes

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Publisher Copyright:
© 2016 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.

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title = "Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental?Theoretical Study",

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.",

author = "James Endres and Egger, \{David A.\} and Michael Kulbak and Kerner, \{Ross A.\} and Lianfeng Zhao and Silver, \{Scott H.\} and Gary Hodes and Rand, \{Barry P.\} and David Cahen and Leeor Kronik and Antoine Kahn",

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T2 - A Combined Experimental?Theoretical Study

AU - Endres, James

AU - Egger, David A.

AU - Kulbak, Michael

AU - Kerner, Ross A.

AU - Zhao, Lianfeng

AU - Silver, Scott H.

AU - Hodes, Gary

AU - Rand, Barry P.

AU - Cahen, David

AU - Kronik, Leeor

AU - Kahn, Antoine

N1 - Publisher Copyright: © 2016 American Chemical Society. This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.

PY - 2016/7/21

Y1 - 2016/7/21

N2 - 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.

AB - 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.

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ER -

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

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