Publication date: Jan 25, 2021
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.
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reorganization_energy_data.tar.bz2
MD5md5:091151a321bf6177a949896857deba4d
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1.9 GiB | Compressed folder containing computations reported in the paper |
README.txt
MD5md5:effec3700fb70d6a651753e91dfceaf3
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1.6 KiB | Readme file with information on the database folder |
2021.17 (version v1) [This version] | Jan 25, 2021 | DOI10.24435/materialscloud:te-6n |