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Electron-Phonon Coupling in Crystalline Organic Semiconductors : Microscopic Evidence for Nonpolaronic Charge Carriers
JournalArticle (Originalarbeit in einer wissenschaftlichen Zeitschrift)
 
ID 1535582
Author(s) Vukmirović, Nenad; Bruder, C; Stojanović, Vladimir M
Author(s) at UniBasel Bruder, Christoph
Stojanovic, Vladimir
Year 2012
Title Electron-Phonon Coupling in Crystalline Organic Semiconductors : Microscopic Evidence for Nonpolaronic Charge Carriers
Journal Physical review letters
Volume 109
Number 12
Pages / Article-Number 126407
Abstract

We consider electron-phonon coupling in crystalline organic semiconductors, using naphthalene for our case study. Employing a first-principles approach, we compute the changes in the selfconsistent Kohn-Sham potential corresponding to different phonon modes and go on to obtain the carrier-phonon coupling matrix elements (vertex functions). We then evaluate perturbatively the quasiparticle spectral residues for electrons at the bottom of the lowest unoccupied (LUMO), and holes at the top of the highest occupied (HOMO), band, obtaining Z(e) approximate to 0.74 and Z(h) approximate to 0.78, respectively. Along with the widely accepted notion that the carrier-phonon coupling strengths in polyacenes decrease with increasing molecular size, our results provide strong microscopic evidence for the previously conjectured nonpolaronic nature of bandlike carriers in these systems.

Publisher American Physical Society
ISSN/ISBN 0031-9007
edoc-URL http://edoc.unibas.ch/dok/A6070828
Full Text on edoc No
Digital Object Identifier DOI 10.1103/PhysRevLett.109.126407
PubMed ID http://www.ncbi.nlm.nih.gov/pubmed/23005969
ISI-Number WOS:000308878500016
Document type (ISI) Article
 
   

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