Structural relaxations in electronically excited poly(para-phenylene)

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.

4 pages, 3 figures

References in corpus (3)

• Selfconsistent order-N density-functional calculations for very large systems
• Ab-initio calculation of the electronic and optical excitations in polythiophene: effects of intra- and interchain screening
• Ab-initio prediction of the electronic and optical excitations in polythiophene: isolated chains versus bulk polymer

Cited by in corpus (5)

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• Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory
• Exciton self-trapping in bulk polyethylene
• Erratum: Photovoltage from ferroelectric domain walls in BiFeO${}_3$
• Relaxation energies and excited state structures of poly(para-phenylene)