Charge transport network dynamics in molecular aggregates

doi:10.1073/pnas.1601915113

Title: Charge transport network dynamics in molecular aggregates

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Authors:: Jackson, Nicholas E.; Chen, Lin X.; Ratner, Mark A.

Publication Date:: Wed Jul 20 00:00:00 EDT 2016

Sponsoring Org.:: USDOE

OSTI Identifier:: 1267525

Grant/Contract Number:: DC-SC0001059

Resource Type:: Journal Article: Published Article

Journal Name:: Proceedings of the National Academy of Sciences of the United States of America

Additional Journal Information:: Journal Volume: 113; Journal Issue: 31; Related Information: CHORUS Timestamp: 2017-06-24 14:52:11; Journal ID: ISSN 0027-8424

Publisher:: Proceedings of the National Academy of Sciences

Country of Publication:: United States

Language:: English

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                    Jackson, Nicholas E., Chen, Lin X., and Ratner, Mark A. Charge transport network dynamics in molecular aggregates.  United States: N. p., 2016. 
        Web.  doi:10.1073/pnas.1601915113.

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                    Jackson, Nicholas E., Chen, Lin X., & Ratner, Mark A. Charge transport network dynamics in molecular aggregates.  United States.  doi:10.1073/pnas.1601915113.

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                    Jackson, Nicholas E., Chen, Lin X., and Ratner, Mark A. Wed .  
        "Charge transport network dynamics in molecular aggregates".  United States.  
        doi:10.1073/pnas.1601915113.

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@article{osti_1267525,

  title        = {Charge transport network dynamics in molecular aggregates},

  author       = {Jackson, Nicholas E. and Chen, Lin X. and Ratner, Mark A.},

  abstractNote = {},

  doi          = {10.1073/pnas.1601915113},

  journal      = {Proceedings of the National Academy of Sciences of the United States of America},

  number       = 31,

  volume       = 113,

  place        = {United States},

  year         = {Wed Jul 20 00:00:00 EDT 2016},

  month        = {Wed Jul 20 00:00:00 EDT 2016}

}

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Charge transport network dynamics in molecular aggregates

Jackson, Nicholas E. ; Chen, Lin X. ; Ratner, Mark A. - Proceedings of the National Academy of Sciences of the United States of America

Due to the nonperiodic nature of charge transport in disordered systems, generating insight into static charge transport networks, as well as analyzing the network dynamics, can be challenging. Here, we apply time-dependent network analysis to scrutinize the charge transport networks of two representative molecular semiconductors: a rigid n-type molecule, perylenediimide, and a flexible p-type molecule, bBDT(TDPP)2. Simulations reveal the relevant timescale for local transfer integral decorrelation to be ~100 fs, which is shown to be faster than that of a crystalline morphology of the same molecule. Using a simple graph metric, global network changes are observed over timescales competitive withmore »« less
DOI: 10.1073/pnas.1601915113
Charge transport network dynamics in molecular aggregates

Jackson, Nicholas E. ; Chen, Lin X. ; Ratner, Mark A. - Proceedings of the National Academy of Sciences of the United States of America
DOI: 10.1073/pnas.1601915113
Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystals

Wang L. ; Akimov A. ; Chen, L. ; ... - The Journal of Chemical Physics
DOI: 10.1063/1.4828863
Quantized Hamiltonian dynamics captures the low-temperature regime of charge transport in molecular crystals

Wang, Linjun, E-mail: linjun.wang@rochester.edu, E-mail: oleg.prezhdo@rochester.edu ; Chen, Liping ; Prezhdo, Oleg V., E-mail: linjun.wang@rochester.edu, E-mail: oleg.prezhdo@rochester.edu ; ... - Journal of Chemical Physics

The quantized Hamiltonian dynamics (QHD) theory provides a hierarchy of approximations to quantum dynamics in the Heisenberg representation. We apply the first-order QHD to study charge transport in molecular crystals and find that the obtained equations of motion coincide with the Ehrenfest theory, which is the most widely used mixed quantum-classical approach. Quantum initial conditions required for the QHD variables make the dynamics surpass Ehrenfest. Most importantly, the first-order QHD already captures the low-temperature regime of charge transport, as observed experimentally. We expect that simple extensions to higher-order QHDs can efficiently represent other quantum effects, such as phonon zero-point energymore »« less
DOI: 10.1063/1.4828863
Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

Pelzer, Kenley M. ; Vázquez-Mayagoitia, Álvaro ; Ratcliff, Laura E. ; ... - Chemical Science

Organic photovoltaics (OPVs) are a promising carbon-neutral energy conversion technology, with recent improvements pushing power conversion efficiencies over 10%. A major factor limiting OPV performance is inefficiency of charge transport in organic semiconducting materials (OSCs). Due to strong coupling with lattice degrees of freedom, the charges form polarons, localized quasi-particles comprised of charges dressed with phonons. These polarons can be conceptualized as pseudo-atoms with a greater effective mass than a bare charge. Here we propose that due to this increased mass, polarons can be modeled with Langevin molecular dynamics (LMD), a classical approach with a computational cost much lower thanmore »« less
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DOI: 10.1039/c6sc04547b

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