The effect of lattice dynamics on electron localization in poly-(para-phenylene vinylene)
2009 (English)In: Synthetic metals, ISSN 0379-6779, Vol. 159, no 21-22, 2219-2221 p.Article in journal (Refereed) Published
The lattice dynamics in poly-(para-phenylenevinylene) and its effect on the electron localization properties have been investigated. The simulations were performed using a hybrid quantum mechanical/molecular dynamics approach including the Pariser–Parr–Pople Hamiltonian. It is found that the dynamic disorder that exists at room temperature induces electron localization. The most important lattice modes in the context of localization are the torsional modes of the phenylene rings, that are shown to couple strongly to the electronic system. Since these modes occur at low frequencies, they will also have a strong impact on intra-chain charge transport.
Place, publisher, year, edition, pages
2009. Vol. 159, no 21-22, 2219-2221 p.
Electron localization; Molecular dynamics; Torsional modes
Other Physics Topics
IdentifiersURN: urn:nbn:se:liu:diva-12589DOI: 10.1016/j.synthmet.2009.08.035OAI: oai:DiVA.org:liu-12589DiVA: diva2:1777