Relationship between structural and optoelectronic properties in semiconducting polymers

The optoelectronic behaviour of poly(para)phenylenevinylene is explored through solid-state ab initio approaches, which are appropriate for extended crystalline systems, and allow one to access transfer integrals and excitonic spectra. The microscopic interpretation of our results highlights the impact of interchain coupling on both transport and emissive properties of semiconducting polymer crystals.