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Charge transport in organic semiconductors occurs via overlapping molecular orbitals quantified by transfer integrals. However, no statistical study of transfer integrals for a wide variety of molecules has been reported. Here we present a statistical analysis of transfer integrals for more than 27,000 organic compounds in the Cambridge Structural Database. Interatomic transfer integrals were used to identify substructures with high transfer integrals. As a result, thione and amine groups as in thiourea were found to exhibit high transfer integrals. Such compounds are considered as potential non-aromatic, water soluble organic semiconductors.

Rights:

• Creative Commons BY-NC Attribution-NonCommercial 4.0 International
  

Keyword: Organic semiconductors, transfer integrals, density functional theory, materials informatics, organic transistors

Date published: 2024-12-31

Publisher: Taylor & Francis

Journal:

• Science and Technology of Advanced Materials (ISSN: 14686996) vol. 25 2354652

Funding:

Manuscript type: Author's version (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.4530

First published URL: https://doi.org/10.1080/14686996.2024.2354652

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Updated at: 2024-06-04 08:30:18 +0900

Published on MDR: 2024-06-04 08:30:18 +0900