2026-06-15T09:17:15Z https://archive.materialscloud.org/oai2d

oai:materialscloud.org:993 2021-08-19T13:19:17Z openaire_data community-mcarchive

Poncé, Samuel Poncé, Samuel Schlipf, Martin Giustino, Feliciano 2021-08-19 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. text/plain application/gzip text/markdown https://doi.org/10.24435/materialscloud:t0-kw oai:materialscloud.org:993 mcid:2021.135 eng Materials Cloud https://doi.org/10.1021/acsenergylett.8b02346 https://archive.materialscloud.org/communities/mcarchive https://doi.org/10.24435/materialscloud:5c-y1 info:eu-repo/semantics/openAccess Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode first principles electron-phonon coupling ab initio mobility carrier transport perovskites halide perovskites MAPbI3 CsPbI3 GaN PRACE Origin of low carrier mobilities in halide perovskites info:eu-repo/semantics/other