Effects of e-e interactions on the dynamics of polarons in conjugated polymersB. Di1, Z. An1, 2, Y. C. Li1 and C. Q. Wu2
1 College of Physics, Hebei Normal University - Shijiazhuang 050016, China
2 Department of Physics, Fudan University - Shanghai 200433, China
received 27 February 2007; accepted in final form 17 May 2007; published July 2007
published online 6 June 2007
Combining the one-dimensional tight-binding Su-Schrieffer-Heeger (SSH) model and the extended Hubbard model (EHM), we investigate the effect of electron-electron interactions on the dynamics of a charged polaron in a conjugated polymer chain, by using a nonadiabatic dynamical method. Both the localization and the velocity of the polaron will vary with the on-site Coulomb interactions U and the nearest-neighbor interactions V. It is found that the local extremum of the stationary velocity of the polaron occurs at U 2V (U,V > 0). Additionally, the relation between the velocity and the lattice structure of the polaron is shown qualitatively.
71.38.Ht - Self-trapped or small polarons.
71.20.Rv - Polymers and organic compounds.
71.15.Pd - Molecular dynamics calculations (Car-Parrinello) and other numerical simulations.
© Europhysics Letters Association 2007