Carrier heating in disordered conjugated polymers in electric field
N Vukmirovic and LW Wang, PHYSICAL REVIEW B, 81, 035210 (2010).
The electric field dependence of charge-carrier transport and the effect of carrier heating in disordered conjugated polymers were investigated. A parameter-free multiscale methodology consisting of classical molecular-dynamics simulation for the generation of the atomic structure, large system electronic structure and electron-phonon coupling constants calculations and the procedure for extracting the bulk polymer mobility was used. The results suggested that the mobility of a fully disordered poly(3-hexylthiophene) (P3HT) polymer increases with electric field which is consistent with the experimental results on samples of regiorandom P3HT and different from the results on more ordered regioregular P3HT polymers, where the opposite trend is often observed at low electric fields. We calculated the electric field dependence of the effective carrier temperature and showed however that the effective temperature cannot be used to replace the joint effect of temperature and electric field, in contrast to previous theoretical results from phenomenological models. Such a difference was traced to originate from the use of simplified Miller-Abrahams hopping rates in phenomenological models in contrast to our considerations that explicitly take into account the electronic state wave functions and the interaction with all phonon modes.
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