Abstract
We perform ab initio calculations of optical properties for a typical semiconductor conjugated polymer, poly-para-phenylenevinylene, in both isolated chain and crystalline packing. In order to obtain results for excitonic energies and real-space wave functions we explicitly include electron-hole interaction within the density-matrix formalism. We find that the details of crystalline arrangement crucially affect the optical properties, leading to a richer exciton structure and opening nonradiative decay channels. This has implications for the optical activity and optoelectronic applications of polymer films.
Highlights
Ordered films of organic conjugated polymers are of strategic relevance for novel optoelectronic devices [1]
We find that the details of crystalline arrangement crucially affect the optical properties, leading to a richer exciton structure and opening nonradiative decay channels
Since the main optoelectronic characteristics derive from the mobile p electrons, delocalized along the chain backbone, and nonbonding to neighboring chains, the vast majority of studies adopt the single-chain model: complete ab initio theoretical studies of the optical properties have been performed for isolated chains, highlighting the strong confinement expected for such systems [2,3]
Summary
Ordered films of organic conjugated polymers are of strategic relevance for novel optoelectronic devices [1]. We perform ab initio calculations of optical properties for a typical semiconductor conjugated polymer, poly-para-phenylenevinylene, in both isolated chain and crystalline packing.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
