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.

The analysis of interatomic transfer integrals for 27,718 organic compounds revealed that thione (S=R)­amine (NR3) and thione­thione interactions tend to increase transfer integrals and are suitable to high­mobility organic semiconductors.