Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer
Abstract
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 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 ofmore »
- Authors:
-
- 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)
- Publication Date:
- Research Org.:
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
- OSTI Identifier:
- 1353009
- Alternate Identifier(s):
- OSTI ID: 1340928; OSTI ID: 1352608
- Report Number(s):
- NREL/JA-2C00-68402; LA-UR-16-22738
Journal ID: ISSN 2041-6520; CSHCBM
- Grant/Contract Number:
- AC36-08GO28308; AC52-06NA25396; AC02-06CH11357; CHE-1464804
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Chemical Science
- Additional Journal Information:
- Journal Volume: 8; Journal Issue: 4; Journal ID: ISSN 2041-6520
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; organic photovoltaics; charge transport; organic semiconducting materials; Langevin molecular dynamics; 36 MATERIALS SCIENCE; Material Science
Citation Formats
Pelzer, Kenley M., Vázquez-Mayagoitia, Álvaro, Ratcliff, Laura E., Tretiak, Sergei, Bair, Raymond A., Gray, Stephen K., Van Voorhis, Troy, Larsen, Ross E., and Darling, Seth B. Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer. United States: N. p., 2017.
Web. doi:10.1039/c6sc04547b.
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. Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer. United States. https://doi.org/10.1039/c6sc04547b
Pelzer, Kenley M., Vázquez-Mayagoitia, Álvaro, Ratcliff, Laura E., Tretiak, Sergei, Bair, Raymond A., Gray, Stephen K., Van Voorhis, Troy, Larsen, Ross E., and Darling, Seth B. Wed .
"Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer". United States. https://doi.org/10.1039/c6sc04547b. https://www.osti.gov/servlets/purl/1353009.
@article{osti_1353009,
title = {Molecular dynamics and charge transport in organic semiconductors: a classical approach to modeling electron transfer},
author = {Pelzer, Kenley M. and Vázquez-Mayagoitia, Álvaro and Ratcliff, Laura E. and Tretiak, Sergei and Bair, Raymond A. and Gray, Stephen K. and Van Voorhis, Troy and Larsen, Ross E. and Darling, Seth B.},
abstractNote = {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 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. In conclusion, 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.},
doi = {10.1039/c6sc04547b},
journal = {Chemical Science},
number = 4,
volume = 8,
place = {United States},
year = {2017},
month = {1}
}
Web of Science
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Works referencing / citing this record:
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