Charge and energy dynamics in photo-excited poly(para-phenylenevinylene) systems

We report results from simulations of charge and energy dynamics; in poly(para-phenylenevinylene) (PPV) and PPV interacting with C-60. The simulations were performed by solving the time-dependent Schrodinger equation and the lattice equation of motion simultaneously and nonadiabatically. The electronic system and the coupling of the electrons to the lattice were described by an extended three-dimensional version of the Su-Schrieffer-Heeger model, which also included an external electric field. Electron and lattice dynamics following electronic excitations at different energies, have been simulated. The effect of additional lattice energy was also included in the simulations. Our results show that both exciton diffusion and transitions from high to lower lying excitations are stimulated by increasing,the lattice energy. Also field induced charge separation occurs faster if, the; lattice energy is increased. This separation process is highly nonadiabatic and involves a significant rearrangement of the electron distribution. In the case of PPV coupled to C-60, we observe a spontaneous charge separation. The separation time is in this case limited by the local concentration of C-60 molecules close to the PPV chain. (C) 2004 American Institute of Physics.