Self-regulation mechanism for charged point defects in hybrid halide perovskites
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 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.
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE), Sustainable Transportation Office. Bioenergy Technologies Office
- OSTI Identifier:
- 1220703
- Report Number(s):
- NREL/JA-5K00-63954
Journal ID: ISSN 1433-7851
- Grant/Contract Number:
- AC36-08GO28308
- Resource Type:
- Journal Article: Accepted Manuscript
- Journal Name:
- Angewandte Chemie (International Edition)
- Additional Journal Information:
- Journal Volume: 54; Journal Issue: 6; Related Information: Angewandte Chemie International Edition; Journal ID: ISSN 1433-7851
- Publisher:
- Wiley
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 36 MATERIALS SCIENCE; hybrid perovskites; ionic compensation; Schottky defects
Citation Formats
Walsh, Aron, Scanlon, David O., Chen, Shiyou, Gong, X. G., and Wei, Su -Huai. Self-regulation mechanism for charged point defects in hybrid halide perovskites. United States: N. p., 2014.
Web. doi:10.1002/anie.201409740.
Walsh, Aron, Scanlon, David O., Chen, Shiyou, Gong, X. G., & Wei, Su -Huai. Self-regulation mechanism for charged point defects in hybrid halide perovskites. United States. https://doi.org/10.1002/anie.201409740
Walsh, Aron, Scanlon, David O., Chen, Shiyou, Gong, X. G., and Wei, Su -Huai. 2014.
"Self-regulation mechanism for charged point defects in hybrid halide perovskites". United States. https://doi.org/10.1002/anie.201409740. https://www.osti.gov/servlets/purl/1220703.
@article{osti_1220703,
title = {Self-regulation mechanism for charged point defects in hybrid halide perovskites},
author = {Walsh, Aron and Scanlon, David O. and Chen, Shiyou and Gong, X. G. and Wei, Su -Huai},
abstractNote = {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.},
doi = {10.1002/anie.201409740},
url = {https://www.osti.gov/biblio/1220703},
journal = {Angewandte Chemie (International Edition)},
issn = {1433-7851},
number = 6,
volume = 54,
place = {United States},
year = {Thu Dec 11 00:00:00 EST 2014},
month = {Thu Dec 11 00:00:00 EST 2014}
}
Web of Science
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