Statistical analysis of interatomic transfer integrals for exploring high-mobility organic semiconductors.
Sci Technol Adv Mater
; 25(1): 2354652, 2024.
Article
em En
| MEDLINE
| ID: mdl-38868454
ABSTRACT
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.
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MEDLINE
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En
Ano de publicação:
2024
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Article