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Electron-Phonon Coupling in Crystalline Organic Semiconductors : Microscopic Evidence for Nonpolaronic Charge Carriers

Vukmirovic, Nenad and Bruder, C. and Stojanovic, Vladimir M.. (2012) Electron-Phonon Coupling in Crystalline Organic Semiconductors : Microscopic Evidence for Nonpolaronic Charge Carriers. Physical review letters, Vol. 109, H. 12 , 126407.

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Official URL: http://edoc.unibas.ch/dok/A6070828

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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.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Theoretische Physik (Bruder)
UniBasel Contributors:Bruder, Christoph and Stojanovic, Vladimir M.
Item Type:Article, refereed
Article Subtype:Research Article
Bibsysno:Link to catalogue
Publisher:American Physical Society
ISSN:0031-9007
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:01 Mar 2013 11:13
Deposited On:01 Mar 2013 11:07

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