Physical Review B · 2010 · 128 citations · 28 references
EngineeringComputational ChemistryChemistryRigid Molecule ApproximationQuantum MaterialsComputational ProtocolBiophysicsMaterials ScienceCrystalline RubreneOrganic SemiconductorMolecular MaterialPhysical ChemistryQuantum ChemistryPhonon DescriptionOrganic Charge-transfer CompoundNatural SciencesApplied PhysicsCondensed Matter PhysicsPhononMolecule-based Material
A computational protocol for the calculation of local (Holstein) and nonlocal (Peierls) carrier-phonon coupling in molecular organic semiconductors is presented and applied to orthorhombic rubrene (5,6,11,12-tetraphenyltetracene). In the phonon description, the rigid molecule approximation is removed, allowing mixing of low-frequency intramolecular modes with intermolecular (lattice) phonons. Notwithstanding, a rather clear distinction remains between the low-frequency phonons, which essentially modulate the transfer integral from a molecule to another (Peierls coupling), and the high-frequency, fully intramolecular phonons, which modulate the on-site energy (Holstein coupling). The implications for the current models of mobility are shortly discussed.
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Intrinsic Charge Transport on the Surface of Organic Semiconductors
Vitaly Podzorov, Etienne Menard, A. Borissov et al. · Physical Review Letters · 2004 · 1.2K citations · Full text