2004/02/06 by Emilio Artacho, Michael Rohlfing, M. Rohlfing +7
Engineering · Materials Science · Physics and Astronomy · #Luminescence and Fluorescent Materials #Molecular Junctions and Nanostructures #Organic Electronics and Photovoltaics #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.93.116401
4 pages, 3 figures
arxiv created 2004/02/06 · openalex publication_date 2004/09/10 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
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 excitonic energies, but the associated structural relaxations 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 eight monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.