Coherent quantum transport in disordered systems: II. Temperature dependence of carrier diffusion coefficients from the time-dependent wavepacket diffusion method
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Zhong-2014-Coherent quantum tra.pdf
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Author(s)
Zhong, Xinxin
Zhao, Yi
Cao, Jianshu
Date Issued
April 2014
Journal
New Journal of Physics
Publisher
Institute of Physics Publishing and Deutsche Physikalische Gesellschaft
Citation
Zhong, Xinxin, Yi Zhao, and Jianshu Cao. “Coherent Quantum Transport in Disordered Systems: II. Temperature Dependence of Carrier Diffusion Coefficients from the Time-Dependent Wavepacket Diffusion Method.” New Journal of Physics 16, no. 4 (April 11, 2014): 045009.
Version
Final published version
Abstract
The time-dependent wavepacket diffusion method for carrier quantum dynamics (Zhong and Zhao 2013 J. Chem. Phys. 138 014111), a truncated version of the stochastic Schrödinger equation/wavefunction approach that approximately satisfies the detailed balance principle and scales well with the size of the system, is applied to investigate the carrier transport in one-dimensional systems including both the static and dynamic disorders on site energies. The predicted diffusion coefficients with respect to temperature successfully bridge from band-like to hopping-type transport. As demonstrated in paper I (Moix et al 2013 New J. Phys. 15 085010), the static disorder tends to localize the carrier, whereas the dynamic disorder induces carrier dynamics. For the weak dynamic disorder, the diffusion coefficients are temperature-independent (band-like property) at low temperatures, which is consistent with the prediction from the Redfield equation, and a linear dependence of the coefficient on temperature (hopping-type property) only appears at high temperatures. In the intermediate regime of dynamic disorder, the transition from band-like to hopping-type transport can be easily observed at relatively low temperatures as the static disorder increases. When the dynamic disorder becomes strong, the carrier motion can follow the hopping-type mechanism even without static disorder. 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.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
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DOI of Published Version
https://doi.org/10.1088/1367-2630/16/4/045009
