Peierls and Holstein carrier-phonon coupling in crystalline rubrene (CROSBI ID 266518)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Girlando, Alberto ; Grisanti, Luca ; Masino, Matteo ; Bilotti, Ivano ; Brillante, Aldo ; Della Valle, Raffaele G. ; Venuti, Elisabetta
engleski
Peierls and Holstein carrier-phonon coupling in crystalline rubrene
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.
polaron ; molecular materials ; rubrene
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Podaci o izdanju
82 (3)
2010.
035208
8
objavljeno
1098-0121
10.1103/physrevb.82.035208