Self-regulation mechanism for charged point defects in hybrid halide perovskites

Aron Walsh; David O. Scanlon; Shiyou Chen; X. G. Gong; Su Huai Wei

doi:10.1002/anie.201409740

Self-regulation mechanism for charged point defects in hybrid halide perovskites

Aron Walsh, David O. Scanlon, Shiyou Chen, X. G. Gong, Su Huai Wei

Department of Materials Science and Engineering

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

341 Citations (Scopus)

Abstract

Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free-carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations, that an origin of this phenomenon is a prevalence of ionic over electronic disorder in stoichiometric materials. Schottky defect formation provides a mechanism to selfregulate the concentration of charge carriers through ionic compensation of charged point defects. The equilibrium charged vacancy concentration is predicted to exceed 0.4% at room temperature. This behavior, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance.

Original language	English
Pages (from-to)	1791-1794
Number of pages	4
Journal	Angewandte Chemie - International Edition
Volume	54
Issue number	6
DOIs	https://doi.org/10.1002/anie.201409740
Publication status	Published - 2015 Feb 9

Bibliographical note

Publisher Copyright:
© 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

All Science Journal Classification (ASJC) codes

Catalysis
Chemistry(all)

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AU - Scanlon, David O.

AU - Chen, Shiyou

AU - Gong, X. G.

AU - Wei, Su Huai

PY - 2015/2/9

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N2 - Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free-carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations, that an origin of this phenomenon is a prevalence of ionic over electronic disorder in stoichiometric materials. Schottky defect formation provides a mechanism to selfregulate the concentration of charge carriers through ionic compensation of charged point defects. The equilibrium charged vacancy concentration is predicted to exceed 0.4% at room temperature. This behavior, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance.

AB - Hybrid halide perovskites such as methylammonium lead iodide (CH3NH3PbI3) exhibit unusually low free-carrier concentrations despite being processed at low-temperatures from solution. We demonstrate, through quantum mechanical calculations, that an origin of this phenomenon is a prevalence of ionic over electronic disorder in stoichiometric materials. Schottky defect formation provides a mechanism to selfregulate the concentration of charge carriers through ionic compensation of charged point defects. The equilibrium charged vacancy concentration is predicted to exceed 0.4% at room temperature. This behavior, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance.

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Self-regulation mechanism for charged point defects in hybrid halide perovskites

Abstract

Bibliographical note

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