Year: 2014
Type: article
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.
Language: English
Subfield: Electrical and Electronic Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: bronze
Estimated APC paid: $3,114
Awards: G1072459594, G14908310, MATERIALS CHEMISTRY HIGH END COMPUTING CONSORTIUM, G1785385585, G1841858939, G440252240, Energy Materials: Computational Solutions, Hybrid Semiconductors: Design Principles and Material Applications, G4785159920, G6660614846, G7021897321, Multi-Scale Modelling of Hybrid Perovskites for Solar Cells, G8106776979, G847654844, G8871431544, G944719100
OpenAlex ID: W2115374632