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Is a Single Conformer Sufficient to Describe the Reorganization Energy of Amorphous Organic Transport Materials?

preprint
submitted on 18.01.2021, 16:08 and posted on 19.01.2021, 13:09 by Jacob Terence Blaskovits, Kun-Han Lin, Raimon Fabregat, Iwona Swiderska, Hélène Wu, Clemence Corminboeuf
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.

Funding

Pushing Quantum Chemistry by Advancing Photoswitchable Catalysis

European Research Council

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History

Email Address of Submitting Author

jacob.blaskovits@epfl.ch

Institution

EPFL

Country

Switzerland

ORCID For Submitting Author

0000-0002-1452-5508

Declaration of Conflict of Interest

There are no conflicts of interest to declare.