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

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

Research output: Contribution to journalArticle

265 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 languageEnglish
Pages (from-to)1791-1794
Number of pages4
JournalAngewandte Chemie - International Edition
Volume54
Issue number6
DOIs
Publication statusPublished - 2015 Feb 9

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)

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