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.
Ferretti
Andrea
A
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.
Ruini
Alice
A
Molinari
Elisa
E
Caldas
Marilia J
MJ