J. Terence Blaskovits^1*, Kun-Han Lin^1*, Raimon Fabregat^1*, Iwona Swiderska^1*, Hélène Wu^1*, Clémence Corminboeuf^1*

1 Laboratory for Computational Molecular Design (LCMD), Institute of Chemical Sciences and Engineering (ISIC), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland.

* Corresponding authors emails: jacob.blaskovits@epfl.ch, kun-han.lin@epfl.ch, raimon.fabregat@epfl.ch, iwona.swiderska@epfl.ch, helene.wu@epfl.ch, clemence.corminboeuf@epfl.ch

DOI10.24435/materialscloud:te-6n [version v1]

Publication date: Jan 25, 2021

How to cite this record

J. Terence Blaskovits, Kun-Han Lin, Raimon Fabregat, Iwona Swiderska, Hélène Wu, Clémence Corminboeuf, Is a single conformer sufficient to describe the reorganization energy of amorphous organic transport materials?, Materials Cloud Archive 2021.17 (2021), doi: 10.24435/materialscloud:te-6n.

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.

Materials Cloud sections using this data

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File name	Size	Description
reorganization_energy_data.tar.bz2 MD5md5:091151a321bf6177a949896857deba4d	1.9 GiB	Compressed folder containing computations reported in the paper
README.txt MD5md5:effec3700fb70d6a651753e91dfceaf3	1.6 KiB	Readme file with information on the database folder

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External references

Keywords

charge transport reorganization energy replica exchange molecular dynamics amorphous materials triphenylamine EPFL ERC