Electronic properties of polymer crystals: The effect of interchain interactions

We present a theoretical study of the transport parameters in a prototype conjugated-polymer, poly-para-phenylenevinylene, in two different possible crystalline packings. Our analysis is performed through density-functional electronic structure calculations, and allows one to obtain the fundamental parameters describing charge transport. The transfer integrals are found to be a crucial quantity to appreciate the effects of crystalline aggregation on conduction properties: our results indicate that interchain interactions can be viewed as a tunable parameter for the design of efficient electronic devices based on organic materials.The sensitivity of interchain interactions to the specific three-dimensional (3D) structure was demonstrated. It was confirmed that the interactions can be used to tailor the transport properties of conjugated-polymer films