Carrier lifetimes and polaronic mass enhancement in the hybrid halide perovskite CH₃NH₃PbI₃ from multiphonon Fröhlich coupling

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<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>Schlipf, Martin</dc:creator>
  <dc:creator>Poncé, Samuel</dc:creator>
  <dc:creator>Giustino, Feliciano</dc:creator>
  <dc:date>2021-05-07</dc:date>
  <dc:description>We elucidate the nature of the electron-phonon interaction in the archetypal hybrid perovskite CH₃NH₃PbI₃ using ab initio many-body calculations and an exactly solvable model. We demonstrate that electrons and holes near the band edges primarily interact with three distinct groups of longitudinal-optical vibrations, in order of importance: the stretching of the Pb-I bond, the bending of the Pb-I-Pb bonds, and the libration of the organic cations. These polar phonons induce ultrafast intraband carrier relaxation over timescales of 6–30 fs and yield polaron effective masses 28% heavier than the bare band masses. These findings allow us to rationalize previous experimental observations and provide a key to understanding carrier dynamics in halide perovskites.</dc:description>
  <dc:identifier>https://materialscloud-archive-failover.cineca.it/record/2021.71</dc:identifier>
  <dc:identifier>doi:10.24435/materialscloud:wg-d5</dc:identifier>
  <dc:identifier>mcid:2021.71</dc:identifier>
  <dc:identifier>oai:materialscloud.org:847</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>Electron-phonon coupling</dc:subject>
  <dc:subject>First-principles calculations</dc:subject>
  <dc:subject>Semiconductors</dc:subject>
  <dc:subject>Perovskite</dc:subject>
  <dc:subject>CH3NH3PbI3</dc:subject>
  <dc:subject>PRACE</dc:subject>
  <dc:title>Carrier lifetimes and polaronic mass enhancement in the hybrid halide perovskite CH₃NH₃PbI₃ from multiphonon Fröhlich coupling</dc:title>
  <dc:type>Dataset</dc:type>
</oai_dc:dc>