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.
|Titolo:||Solid State Effects on Exciton States and Optical Properties of PPV|
|Autori:||Ruini A; Caldas MJ; Bussi G; Molinari E|
|Data di pubblicazione:||2002|
|Digital Object Identifier (DOI):||10.1103/PhysRevLett.88.206403|
|Appare nelle tipologie:||1.1 Journal article|