Coherent quantum transport in disordered systems: A unified polaron treatment of hopping and band-like transport

Lee, Chee Kong; Moix, Jeremy; Cao, Jianshu

doi:10.1063/1.4918736

Title: Coherent quantum transport in disordered systems: A unified polaron treatment of hopping and band-like transport

Journal Article · Tue Apr 28 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4918736· OSTI ID:22415695

Lee, Chee Kong ^[1]; Moix, Jeremy; Cao, Jianshu ^[1]

Department of Chemistry, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139 (United States)

Quantum transport in disordered systems is studied using a polaron-based master equation. The polaron approach is capable of bridging the results from the coherent band-like transport regime governed by the Redfield equation to incoherent hopping transport in the classical regime. A non-monotonic dependence of the diffusion coefficient is observed both as a function of temperature and system-phonon coupling strength. In the band-like transport regime, the diffusion coefficient is shown to be linearly proportional to the system-phonon coupling strength and vanishes at zero coupling due to Anderson localization. In the opposite classical hopping regime, we correctly recover the dynamics described by the Fermi’s Golden Rule and establish that the scaling of the diffusion coefficient depends on the phonon bath relaxation time. In both the hopping and band-like transport regimes, it is demonstrated that at low temperature, the zero-point fluctuations of the bath lead to non-zero transport rates and hence a finite diffusion constant. Application to rubrene and other organic semiconductor materials shows a good agreement with experimental mobility data.

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OSTI ID:: 22415695

Journal Information:: Journal of Chemical Physics, Vol. 142, Issue 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606

Country of Publication:: United States

Language:: English

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