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SYOO: Organic Optoelectronics and Photonics
SYOO 6: Poster
SYOO 6.59: Poster
Monday, March 7, 2005, 18:00–20:00, Poster TU A
Structural relaxations in electronically excited poly(para-phenylene) — •Michael Rohlfing1, Emilio Artacho2, Michel Côté3, Peter D. Haynes4, Richard J. Needs4, and Carla Molteni5 — 1School of Engineering and Science, International University Bremen, P.O.Box 750561, 28725 Bremen, Germany — 2Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge, CB2 3EQ, UK — 3Département de Physique, Université de Montréal, C.P. 6128, succ. Centre-Ville, Montreal, Quebec, H3C 3J7, Canada — 4TCM Group, Cavendish Laboratory, University of Cambridge,Madingley Road, Cambridge, CB3 0HE, UK — 5Physics Department, King’s College London, Strand, London WC2R 2LS, UK
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 8 monomers, leading to an energy reduction of 0.22 eV and a Stokes shift of 0.40 eV.