title: Electronic properties of polymer crystals: the effect of interchain interactions.
abstract: 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.
authors.affiliation: INFM National Center on nanoStructures and bioSystems at Surfaces (S3) and Dipartimento di Fisica, Università di Modena e Reggio Emilia, Via Campi 213/A, 41100 Modena, Italy.
authors.forename: Andrea
authors.initials: A
authors.lastname: Ferretti
authors.forename: Alice
authors.initials: A
authors.lastname: Ruini
authors.forename: Elisa
authors.initials: E
authors.lastname: Molinari
authors.forename: Marilia J
authors.initials: MJ
authors.lastname: Caldas