<?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>Blaskovits, J. Terence</dc:creator> <dc:creator>Lin, Kun-Han</dc:creator> <dc:creator>Fabregat, Raimon</dc:creator> <dc:creator>Swiderska, Iwona</dc:creator> <dc:creator>Wu, Hélène</dc:creator> <dc:creator>Corminboeuf, Clémence</dc:creator> <dc:date>2021-01-25</dc:date> <dc:description>The reorganization energy (λ), which quantifies the structural rearrangement of a molecule when accommodating a charge, is a key parameter in the evaluation of charge mobility in molecular solids. However, it is unclear how λ is influenced by conformational isomerism, which co-exist in amorphous solids. Here, we examine the conformational space of a family of model amorphous organic hole transport materials (HTMs), derived from triphenylamine in a core-arm template, and probe the effect of conformational complexity on λ. We observe an extreme dependence of λ on the conformer geometry of sterically congested HTMs, which to the best of our knowledge has not been described previously. These results serve as a cautionary tale that, while extracting the reorganization energy from a single molecular conformer optimized in the gas phase may be appropriate for rigid and sterically unencumbered structures, it is not for many state-of-the-art HTMs that contain multiple bulky substituents.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2021.17</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:te-6n</dc:identifier> <dc:identifier>mcid:2021.17</dc:identifier> <dc:identifier>oai:materialscloud.org:715</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>charge transport</dc:subject> <dc:subject>reorganization energy</dc:subject> <dc:subject>replica exchange molecular dynamics</dc:subject> <dc:subject>amorphous materials</dc:subject> <dc:subject>triphenylamine</dc:subject> <dc:subject>EPFL</dc:subject> <dc:subject>ERC</dc:subject> <dc:title>Is a single conformer sufficient to describe the reorganization energy of amorphous organic transport materials?</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>