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

被引：544

作者：

Walsh, Aron ^{[1
,2
]}

Scanlon, David O. ^{[3
,4
]}

Chen, Shiyou ^{[5
]}

Gong, X. G. ^{[6
,7
]}

Wei, Su-Huai ^{[8
]}

机构：

[1] Univ Bath, Ctr Sustainable Chem Technol, Bath BA2 7AY, Avon, England

[2] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England

[3] UCL, Dept Chem, London WC1H 0AJ, England

[4] Diamond Light Source Ltd, Didcot OX11 0DE, Oxon, England

[5] E China Normal Univ, Key Lab Polar Mat & Devices MOE, Shanghai 200241, Peoples R China

[6] Fudan Univ, Key Lab Computat Phys Sci MOE, Shanghai 200433, Peoples R China

[7] Fudan Univ, Surface Phys Lab, Shanghai 200433, Peoples R China

[8] Natl Renewable Energy Lab, Golden, CO 80401 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2015年 / 54卷 / 06期

基金：

英国工程与自然科学研究理事会;

关键词：

hybrid perovskites; ionic compensation; Schottky defects; TRANSPORT; LENGTHS;

D O I：

10.1002/anie.201409740

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：1791 / 1794

页数：4

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