Statistical analysis of interatomic transfer integrals for exploring high-mobility organic semiconductors

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.

Keywords

• Organic semiconductors
• transfer integrals
• density functional theory
• materials informatics
• organic transistors