TY - JOUR
T1 - Self-regulation mechanism for charged point defects in hybrid halide perovskites
AU - Walsh, Aron
AU - Scanlon, David O.
AU - Chen, Shiyou
AU - Gong, X. G.
AU - Wei, Su Huai
N1 - Publisher Copyright:
© 2015 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.
Copyright:
Copyright 2017 Elsevier B.V., All rights reserved.
PY - 2015/2/9
Y1 - 2015/2/9
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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U2 - 10.1002/anie.201409740
DO - 10.1002/anie.201409740
M3 - Article
AN - SCOPUS:85028163873
VL - 54
SP - 1791
EP - 1794
JO - Angewandte Chemie - International Edition
JF - Angewandte Chemie - International Edition
SN - 1433-7851
IS - 6
ER -