Structural relaxations in electronically excited poly(para-phenylene)

Details Structural relaxations in electronically excited poly(para-phenylene) Structural relaxations in electronically excited poly(para-phenylene)

2004-02-06

arxiv.org/abs/cond-mat/0402197v1

Physics

Condensed Matter

Materials Science

4 pages, 3 figures

Scientific paper

10.1103/PhysRevLett.93.116401

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.

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