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, A.; Grisanti, L.; Masino, M.; Bilotti, I.; Brillante, A.; Della Valle, R. G.; Venuti, E.. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 82:3(2010), pp. 1-8. [10.1103/PhysRevB.82.035208]
Peierls and Holstein carrier-phonon coupling in crystalline rubrene
Grisanti, L.;
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
