Structural relaxations in electronically excited poly(para-phenylene)
Materials Science
2009-11-10 v1
Abstract
Structural relaxations in electronically excited poly(para-phenylene) are studied using many-body perturbation theory and density-functional-theory methods. A sophisticated description of the electron-hole interaction is required to describe the energies of the excitonic states, but we show that the structural relaxations associated with exciton formation can be obtained quite accurately within a constrained density-functional-theory approach. We find that the structural relaxations in the low-energy excitonic states extend over about 8 monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.
Cite
@article{arxiv.cond-mat/0402197,
title = {Structural relaxations in electronically excited poly(para-phenylene)},
author = {Emilio Artacho and M. Rohlfing and M. Cote and P. D. Haynes and R. J. Needs and C. Molteni},
journal= {arXiv preprint arXiv:cond-mat/0402197},
year = {2009}
}
Comments
4 pages, 3 figures