Modelling the size-dependence effects on the electronic properties of conjugated oligomers

Abstract

Conjugated oligomers are materials that have the potential to be used in organic and hybrid electronic and optoelectronic devices as an active component. However, the electronic properties responsible for their electrical and optical behaviour are size-dependent. Here we use a self-consistent quantum molecular dynamics method to study the effect of the oligomers length at nanosize regime on the ionization potential, electron affinity, charge (electrons and holes) mobility along the conjugated oligomer, electronic exciting energies and relaxed exciton energies. Our results show a large variation in these properties with the length of the conjugated oligomer, the effect being more pronounced for oligomers with a conjugation length lower than 6 monomers.