Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels

Jang, Seogjoo; Montoya-Castillo, Andrés

doi:10.1021/jp511933m

Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels

Journal Article · Mon Mar 23 20:00:00 EDT 2015 · Journal of Physical Chemistry. B

DOI:https://doi.org/10.1021/jp511933m· OSTI ID:1755016

Jang, Seogjoo ^[1]; Montoya-Castillo, Andrés ^[2]

Queens College and the Graduate Center, City University of New York, NY (United States)
Columbia University, New York, NY (United States)

This work presents a computational study of charge hopping dynamics along a one-dimensional chain with Gaussian site energy disorder and linearly coupled quantum bath. Time dependent square displacements are calculated directly from numerical solutions of Pauli master equations, for five different rate kernels: exact Fermi golden rule (FGR) rate expression, stationary phase interpolation (SPI) approximation, semiclassical (SC) approximation, classical Marcus rate expression, and Miller-Abrahams expression. All results demonstrate diffusive behavior in the steady state limit. The results based on the FGR rate expression show that the charge transport in the quantum bath can be much more sensitive to the disorder than the prediction from the classical Marcus expression. While the SPI approximation captures this general trend reasonably well, the SC approximation tends to be unreliable at both quantitative and qualitative levels and becomes even worse than the classical Marcus expression under certain conditions. Furthermore, these results offer useful guidance in the choice of approximate rate kernels for larger-scale simulations and also demonstrate significant but fragile positive effects of quantum environments on the charge hopping dynamics.

View Accepted Manuscript (DOE)

Research Organization:: Queens College and the Graduate Center, City University of New York, NY (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0001393; SC0001085

OSTI ID:: 1755016

Alternate ID(s):: OSTI ID: 1385959

Report Number(s):: DOE-Queens-1393--15

Journal Information:: Journal of Physical Chemistry. B, Journal Name: Journal of Physical Chemistry. B Journal Issue: 24 Vol. 119; ISSN 1520-6106; ISSN 1520-5207

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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Charge Hopping Dynamics along a Disordered Chain in Quantum Environments: Comparative Study of Different Rate Kernels

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