Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

Pelzer, Kenley M.; Vázquez-Mayagoitia, Álvaro; Ratcliff, Laura E.; Tretiak, Sergei; Bair, Raymond A.; Gray, Stephen K.; Van Voorhis, Troy; Larsen, Ross E.; Darling, Seth B.

doi:10.1039/c6sc04547b

Title: Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer

Journal Article · Wed Jan 11 00:00:00 EST 2017 · Chemical Science

DOI:https://doi.org/10.1039/c6sc04547b· OSTI ID:1353009

^[1]; Vázquez-Mayagoitia, Álvaro ^[1]; Ratcliff, Laura E. ^[1]; Tretiak, Sergei ^[2]; Bair, Raymond A. ^[3]; Gray, Stephen K. ^[4]; Van Voorhis, Troy ^[5]; Larsen, Ross E. ^[6];

^[4]

Argonne National Lab. (ANL), Lemont, IL (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Argonne National Lab. (ANL), Argonne, IL (United States); Univ. of Chicago, Chicago, IL (United States); Argonne National Lab. (ANL), Lemont, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Univ. of Chicago, Chicago, IL (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States)

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. 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 than most quantum mechanical methods. Here we present LMD simulations of charge transfer between a pair of fullerene molecules, which commonly serve as electron acceptors in OSCs. We find transfer rates consistent with experimental measurements of charge mobility, suggesting that this method may provide quantitative predictions of efficiency when used to simulate materials on the device scale. Our approach also offers information that is not captured in the overall transfer rate or mobility: in the simulation data, we observe exactly when and why intermolecular transfer events occur. In addition, we demonstrate that these simulations can shed light on the properties of polarons in OSCs. Much remains to be learned about these quasi-particles, and there are no widely accepted methods for calculating properties such as effective mass and friction. Lastly, our model offers a promising approach to exploring mass and friction as well as providing insight into the details of polaron transport in OSCs.

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Research Organization:: National Renewable Energy Laboratory (NREL), Golden, CO (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

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

Grant/Contract Number:: AC36-08GO28308; AC52-06NA25396; AC02-06CH11357; CHE-1464804

OSTI ID:: 1353009

Alternate ID(s):: OSTI ID: 1340928; OSTI ID: 1352608

Report Number(s):: NREL/JA-2C00-68402; LA-UR-16-22738; CSHCBM

Journal Information:: Chemical Science, Vol. 8, Issue 4; ISSN 2041-6520

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 12 works

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