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

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

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

Author(s) -

James Endres,

David A. Egger,

Michael Kulbak,

Ross A. Kerner,

Lianfeng Zhao,

Scott Silver,

Gary Hodes,

Barry P. Rand,

David Cahen,

Leeor Kronik,

Antoine Kahn

Publication year - 2016

Publication title -

the journal of physical chemistry letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 2.563

H-Index - 203

ISSN - 1948-7185

DOI - 10.1021/acs.jpclett.6b00946

Subject(s) - valence (chemistry) , density functional theory , halide , semimetal , chemistry , quasi fermi level , density of states , ionization energy , electronic band structure , band gap , electron , atomic physics , materials science , condensed matter physics , ionization , inorganic chemistry , computational chemistry , physics , ion , quantum mechanics , organic chemistry

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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