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

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.
 [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Univ. of Bath, Bath (United Kingdom); Univ. College London, London (United Kingdom)
  2. Univ. of Bath, Bath (United Kingdom); Univ. College London, London (United Kingdom); Diamond Light Source Ltd., Oxfordshire (United Kingdom)
  3. East China Normal Univ. (ECNU), Shanghai (China)
  4. Fudan Univ., Shanghai (China)
  5. National Renewable Energy Lab. (NREL), Golden, CO (United States)
Publication Date:
OSTI Identifier:
Report Number(s):
Journal ID: ISSN 1433-7851
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Angewandte Chemie (International Edition)
Additional Journal Information:
Journal Name: Angewandte Chemie (International Edition); Journal Volume: 54; Journal Issue: 6; Related Information: Angewandte Chemie International Edition; Journal ID: ISSN 1433-7851
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Energy Efficiency and Renewable Energy (EERE), Bioenergy Technologies Office (EE-3B)
Country of Publication:
United States
14 SOLAR ENERGY; 36 MATERIALS SCIENCE; hybrid perovskites; ionic compensation; Schottky defects