Self‐Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites
Top Cited Papers
Open Access
- 11 December 2014
- journal article
- research article
- Published by Wiley in Angewandte Chemie
- Vol. 54 (6), 1791-1794
- https://doi.org/10.1002/anie.201409740
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.Keywords
This publication has 26 references indexed in Scilit:
- Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite AbsorberScience, 2013
- Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH 3 NH 3 PbI 3Science, 2013
- Fast-track solar cellsNature, 2013
- Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent PropertiesInorganic Chemistry, 2013
- Classification of Lattice Defects in the Kesterite Cu2ZnSnS4 and Cu2ZnSnSe4 Earth‐Abundant Solar Cell AbsorbersAdvanced Materials, 2013
- Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide PerovskitesScience, 2012
- Theoretical Limits of Photovoltaic Conversion and New‐Generation Solar CellsPublished by Wiley ,2010
- Restoring the Density-Gradient Expansion for Exchange in Solids and SurfacesPhysical Review Letters, 2008
- Ionic transport in ABO3 perovskite oxides: a computer modelling tourJournal of Materials Chemistry, 2000
- Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis setPhysical Review B, 1996