【摘 要】
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The time-dependent wavepacket diffusion(TDWPD)approach is applied to investigate the carrier transport properties in a one-dimensional molecular-crystal model incorporating both the static and dynamic
【机 构】
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State Key Lab of Physical Chemistry of Solid Surfaces,Collaborative Innovation Center of Chemistry f
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The time-dependent wavepacket diffusion(TDWPD)approach is applied to investigate the carrier transport properties in a one-dimensional molecular-crystal model incorporating both the static and dynamic disorders on site energies.The TDWPD method is a truncated version of stochastic Schr(o)dinger equation/wavefunction approaches and has been proved to approximately satisfy the detailed balance principle and scale well with the size of system.As demonstrated by Moix et al,the static disorder tends to localize the carrier,whereas the dynamic disorder induces carrier dynamics.In order to clarify the effects of these disorders on carrier dynamics,three regimes from the weak,intermediate and strong dynamic disorder strengths are analyzed in this work.At the weak dynamic disorder,the carrier diffusion coefficient is nearly temperature-independent(band-like property)at low temperatures,and then linearly increases with temperature,which is consistent with the prediction from the Redfield equation; however,it becomes proportional to 1/T at very high temperatures,which can be roughly predicted from the classical Marcus formula.In the intermediate dynamic disorder regime,the band-like transport is observed with the weak static disorder.As the static disorder increases to a certain value,however,the transition from band-like to hopping-type transport can be easily observed at relatively low temperatures.For the strong dynamic disorder,the carrier dynamics can follow the hopping-type mechanism even without static disorder,which is significantly different from the results in the intermediate dynamic disorder regime.Furthermore,it is found that the memory time of dynamic disorder is an important factor in controlling the transition from the band-like to hopping-type motions,where the partially coherent motions of the carrier can still be maintained with enough long time memory,leading to a little larger diffusion coefficient than that from conventional perturbation theory.
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