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.
Peierls and Holstein carrier-phonon coupling in crystalline rubrene / Girlando, Alberto; Grisanti, Luca; Masino, Matteo; I., Bilotti; A., Brillante; R. G., Della Valle; E., Venuti. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 82:(2010), pp. 035208-1-035208-8. [10.1103/PhysRevB.82.035208]
Peierls and Holstein carrier-phonon coupling in crystalline rubrene
GIRLANDO, Alberto;GRISANTI, Luca;MASINO, Matteo;
2010-01-01
Abstract
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.File | Dimensione | Formato | |
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