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Phys Rev Lett. 2012 Jun 22;108(25):256401. Epub 2012 Jun 18.

Molecular fingerprints in the electronic properties of crystalline organic semiconductors: from experiment to theory.

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  • 1Istituto dei Sistemi Complessi CNR, CNISM and Dipartimento di Fisica, Università dell'Aquila, via Vetoio, I-67100 Coppito-L'Aquila, Italy.


By comparing photoemission spectroscopy with a nonperturbative dynamical mean field theory extension to many-body ab initio calculations, we show in the prominent case of pentacene crystals that an excellent agreement with experiment for the bandwidth, dispersion, and lifetime of the hole carrier bands can be achieved in organic semiconductors, provided that one properly accounts for the coupling to molecular vibrational modes and the presence of disorder. Our findings rationalize the growing experimental evidence that even the best band structure theories based on a many-body treatment of electronic interactions cannot reproduce the experimental photoemission data in this important class of materials.

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