Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene.
A key feature of organic r-conjugated materials is the strong connection between their electronic and geometric structures. In particular, it has been recently demonstrated that nonlocal electron-vibration (electron-phonon) interactions, which are related to the modulation of the electronic coupling...
| Publicado en: | Journal of the American Chemical Society Vol. 132; no. 41; pp. 14437 - 14447 |
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| Autores principales: | , , , , |
| Formato: | Artículo |
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American Chemical Society
10/20/2010
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=55030014&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 55030014 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 10/20/2010 vid: 132 iid: 41 pid: 997 pub: American Chemical Society artinfo: ui: 55030014 10.1021/ja1040732 ppf: 14437 ppct: 10 formats: tig: atl: Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene. aug: au: Sánchez-Carrera, Roel S. Paramonov, Pavel Day, Graeme M. Coropceanu, Veaceslav Brédas, Jean-Luc affil: Georgia Institute of Technology, University of Cambridge Department of Physics, The Ohio State University at Newark, Newark, OH 43055 Research and Technology Center North America, Robert Bosch LLC, Cambridge, MA 02142 su: Molecular structure Chemical structure Chemical reactions Density functionals Naphthalene Organic semiconductors Pentacene sug: subj: Molecular structure Chemical structure Chemical reactions Density functionals Naphthalene Organic semiconductors Pentacene ab: A key feature of organic r-conjugated materials is the strong connection between their electronic and geometric structures. In particular, it has been recently demonstrated that nonlocal electron-vibration (electron-phonon) interactions, which are related to the modulation of the electronic couplings (transfer integrals) between adjacent molecules by lattice vibrations, play an important role in the charge-transport properties of organic semiconductors. Here, we use density functional theory calculations and molecular mechanics simulations to estimate the strength of these nonlocal electron-vibration couplings in oligoacene crystals as a function of molecular size from naphthalene through pentacene. The effect of each optical vibrational mode on the electronic couplings is evaluated quantitatively. The results point to a very strong coupling to both intemiolecular vibrational modes and intramolecular (including high-frequency) modes in all studied systems. Importantly, our results underline that the amount of relaxation energy associated with nonlocal electron-phonon coupling decreases as the size of the molecule increases. This work establishes an original relationship between chemical structure and nonlocal vibrational coupling in the description of charge transport in organic semiconductor crystals. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2010 holdings: @attributes: islocal: N |
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