<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Poncé, Samuel</dc:creator> <dc:creator>Schlipf, Martin</dc:creator> <dc:creator>Giustino, Feliciano</dc:creator> <dc:date>2021-08-19</dc:date> <dc:description>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.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2021.135</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:t0-kw</dc:identifier> <dc:identifier>mcid:2021.135</dc:identifier> <dc:identifier>oai:materialscloud.org:993</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>first principles</dc:subject> <dc:subject>electron-phonon coupling</dc:subject> <dc:subject>ab initio</dc:subject> <dc:subject>mobility</dc:subject> <dc:subject>carrier transport</dc:subject> <dc:subject>perovskites</dc:subject> <dc:subject>halide perovskites</dc:subject> <dc:subject>MAPbI3</dc:subject> <dc:subject>CsPbI3</dc:subject> <dc:subject>GaN</dc:subject> <dc:subject>PRACE</dc:subject> <dc:title>Origin of low carrier mobilities in halide perovskites</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>