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Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites

DOI: 10.1002/ange.201409740 DOI Help

Authors: Aron Walsh (University of Bath) , David O. Scanlon (University College London; Diamond Light Source) , Shiyou Chen (East China Normal University) , X. G. Gong (Fudan University) , Su-huai Wei (National Renewable Energy Laboratory, USA)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Angewandte Chemie , VOL 127 (6) , PAGES 1811 - 1814

State: Published (Approved)
Published: February 2015

Open Access Open Access

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. This behavior, which goes against established defect conventions for inorganic semiconductors, has implications for photovoltaic performance.

Journal Keywords: hybrid perovskites · ionic compensation ·Schottky defects

Subject Areas: Chemistry


Technical Areas: Theoretical Physics