Origin of low carrier mobilities in halide perovskites

Halide perovskites constitute a new class of semiconductors that hold promise for low-cost solar cells and optoelectronics. One key property of these materials is the electron mobility, which determines the average electron speed due to a driving electric field. Here we elucidate the atomic-scale mechanisms and theoretical limits of carrier mobilities in halide perovskites by performing a comparative analysis of the archetypal compound CH₃NH₃PbI₃, its inorganic counterpart CsPbI₃, and a classic semiconductor for light-emitting diodes, wurtzite GaN, using cutting-edge many-body ab initio calculations. We demonstrate that low-energy longitudinal-optical phonons associated with fluctuations of the Pb−I bonds ultimately limit the mobility to 80 cm² /(V s) at room temperature. By extending our analysis to a broad class of compounds, we identify a universal scaling law for the carrier mobility in halide perovskites, and we establish the design principles to realize high-mobility materials.

Identifier
Source https://archive.materialscloud.org/record/2021.135
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:993
Provenance
Creator Poncé, Samuel; Schlipf, Martin; Giustino, Feliciano
Publisher Materials Cloud
Publication Year 2021
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering