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

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

Journal Article · Fri Apr 24 00:00:00 EDT 2015 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4918736· OSTI ID:1546992

Lee, Chee Kong ^[1]; Moix, Jeremy ^[2]; Cao, Jianshu ^[2]

Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); National Univ. of Singapore (Singapore); Office of Scientific and Technical Information (OSTI)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (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. Additionally, 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. Lastly, application to rubrene and other organic semiconductor materials shows a good agreement with experimental mobility data.

View Accepted Manuscript (DOE)

Research Organization:: Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: SC0001088

OSTI ID:: 1546992

Alternate ID(s):: OSTI ID: 1228308
OSTI ID: 22415695

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 16 Vol. 142; ISSN JCPSA6; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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