Communications: A nonperturbative quantum master equation approach to charge carrier transport in organic molecular crystals

Wang, Dong; Chen, Liping; Zheng, Ren-Hui; Wang, Linjun; Shi, Qiang

doi:10.1063/1.3328107

Cited by 46 publications

(35 citation statements)

References 30 publications

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“…The Debye spectral density assumes exponential decay of the bath correlation functions in the high temperature limit and has been used in our previous study of charge carrier mobility. 57 Similar to our previous work, 58 the conventional currentcurrent correlation function C(t) = 1 Z Tr[e −β H e i H t j(0) × e −i H t j(0)] is calculated by first propagating the coupled electron-phonon system till equilibrium to get the correlated initial state that describes ρ eq = 1 Z e −β H , which is then multiplied with the current operator j as the new initial conditionρ(0) for the real time propagation of the HEOM; the correlation function is then calculated as Tr( jρ(t)). Details for the HEOM calculation can be referred to our previous works.…”

Section: A Numerical Test Of the Approximate Methods For The Holsteinmentioning

confidence: 97%

A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

Song

Shi

2015

The Journal of Chemical Physics

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We present a new non-perturbative method to calculate the charge carrier mobility using the imaginary time path integral approach, which is based on the Kubo formula for the conductivity, and a saddle point approximation to perform the analytic continuation. The new method is first tested using a benchmark calculation from the numerical exact hierarchical equations of motion method. Imaginary time path integral Monte Carlo simulations are then performed to explore the temperature dependence of charge carrier delocalization and mobility in organic molecular crystals (OMCs) within the Holstein and Holstein-Peierls models. The effects of nonlocal electron-phonon interaction on mobility in different charge transport regimes are also investigated.

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Section: A Numerical Test Of the Approximate Methods For The Holsteinmentioning

confidence: 97%

A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

Song

Shi

2015

The Journal of Chemical Physics

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“…51,52 In our previous works, 53-57 a time-dependent wavepacket diffusion (TDWPD) method has been proposed to uniformly describe the SE motion from coherent to diffusive regimes in a system with thousands of units. In SF process, however, the conversion channels from SE states to CT and TT states open during the SE migration.…”

Section: Introductionmentioning

confidence: 99%

Effects of Charge Transfer State and Exciton Migration on Singlet Fission Dynamics in Organic Aggregates

Zang

Zhao

et al. 2016

J. Phys. Chem. C

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A time-dependent wavepacket diffusion method is used to investigate the effects of charge transfer (CT) states, singlet exciton and multiexciton migrations on singlet fission (SF) dynamics in organic aggregates. The results reveal that the incorporation of CT states can result in a different SF dynamics from the direct interaction between singlet exciton and multiexciton, and an obvious SF interference is also observed between the direct channel and the indirect channel mediated by CT states. In the case of direct interaction, although the fast population transfer of singlet exciton in monomers, by the increase of exciton-exciton interaction, can accelerate the SF process, the spatial coherence alternatively has a counter-productive effect, and their competition leads to an optimal exciton-exciton interaction at which SF has a maximal rate. This trade-off relationship in SF dynamics is further analysed from different perspectives, specifically in spatial and energy representations, is also confirmed through the indication that static energy disorders can speed up SF process by destructing the coherence.Meanwhile, it is found that the couplings among multiexciton states decrease SF rates by the multiexciton coherence and backward conversion from multiexciton to singlet exciton states.

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“…The electron-phonon interaction [39][40][41] H e-ph causes the fluctuations of both site energies and electronic couplings, and can be expressed as…”

Section: Methodsmentioning

confidence: 99%

“…(2). The phonon Hamiltonian [39][40][41] H ph is written as a collection of the harmonic oscillators in mass weighted coordinates as follows,…”

Section: Methodsmentioning

confidence: 99%

Time‐dependent wavepacket diffusion method and its applications in organic semiconductors

Han

Zhong

et al. 2014

Int J of Quantum Chemistry

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Although the carriers in organic semiconductors commonly follow the hopping-type motions caused by strong carrierphonon interactions, they can also present a band-like behavior in well-performed organic crystals. In this article, we review a unified model to describe the carrier dynamics covering from the hopping-type to band-like motions, the timedependent wavepacket diffusion method proposed in our group recently. In the method, the effects of vibrational motions of organic molecules and inter or intramolecular electronic couplings are considered as the fluctuations to the carrier dynamics. Numerical simulations demonstrate that the computational cost of present method is similar to that of mixed quantum-classical methods, but it overcomes the deficiency in those methods that the detailed balance principle is not satisfied. We further present how to combine electronic structure calculations and molecular dynamics simulations with the present model to reveal the carrier dynamics in realistic organic semiconductors.

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Communications: A nonperturbative quantum master equation approach to charge carrier transport in organic molecular crystals

Cited by 46 publications

References 30 publications

A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

A new approach to calculate charge carrier transport mobility in organic molecular crystals from imaginary time path integral simulations

Effects of Charge Transfer State and Exciton Migration on Singlet Fission Dynamics in Organic Aggregates

Time‐dependent wavepacket diffusion method and its applications in organic semiconductors

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