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

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

doi:10.1002/anie.201409740

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

Journal Article · Thu Dec 11 00:00:00 EST 2014 · Angewandte Chemie (International Edition)

DOI:https://doi.org/10.1002/anie.201409740· OSTI ID:1220703

Walsh, Aron ^[1]; Scanlon, David O. ^[2]; Chen, Shiyou ^[3]; Gong, X. G. ^[4]; Wei, Su -Huai ^[5]

Univ. of Bath, Bath (United Kingdom); Univ. College London, London (United Kingdom)
Univ. of Bath, Bath (United Kingdom); Univ. College London, London (United Kingdom); Diamond Light Source Ltd., Oxfordshire (United Kingdom)
East China Normal Univ. (ECNU), Shanghai (China)
Fudan Univ., Shanghai (China)
National Renewable Energy Lab. (NREL), Golden, CO (United States)

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 self-regulate 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. Furthermore, this behavior, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office (BETO)

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1220703

Report Number(s):: NREL/JA-5K00-63954

Journal Information:: Angewandte Chemie (International Edition), Vol. 54, Issue 6; Related Information: Angewandte Chemie International Edition; ISSN 1433-7851

Publisher:: WileyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 451 works

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