Kinetic Monte Carlo Modeling of Charge Carriers in Organic Electronic Devices: Suppression of the Self-Interaction Error

Handle URI:
http://hdl.handle.net/10754/623959
Title:
Kinetic Monte Carlo Modeling of Charge Carriers in Organic Electronic Devices: Suppression of the Self-Interaction Error
Authors:
Li, Haoyuan ( 0000-0002-2469-5842 ) ; Bredas, Jean-Luc ( 0000-0001-7278-4471 )
Abstract:
Kinetic Monte Carlo (KMC) simulations have emerged as an important tool to help improve the efficiency of organic electronic devices by providing a better understanding of their device physics. In the KMC simulation of an organic device, the reliability of the results depends critically on the accuracy of the chosen charge-transfer rates, which are themselves strongly influenced by the site-energy differences. These site-energy differences include components coming from the electrostatic forces present in the system, which are often evaluated through electric potentials described by the Poisson equation. Here we show that the charge-carrier self-interaction errors that appear when evaluating the site-energy differences can lead to unreliable simulation results. To eliminate these errors, we propose two approaches that are also found to reduce the impact of finite-size effects. As a consequence, reliable results can be obtained at reduced computational costs. The proposed methodologies can be extended to other device simulation techniques as well.
KAUST Department:
Laboratory for Computational and Theoretical Chemistry of Advanced Materials; Physical Sciences and Engineering (PSE) Division
Citation:
Li H, Brédas J-L (2017) Kinetic Monte Carlo Modeling of Charge Carriers in Organic Electronic Devices: Suppression of the Self-Interaction Error. The Journal of Physical Chemistry Letters: 2507–2512. Available: http://dx.doi.org/10.1021/acs.jpclett.7b01161.
Publisher:
American Chemical Society (ACS)
Journal:
The Journal of Physical Chemistry Letters
Issue Date:
18-May-2017
DOI:
10.1021/acs.jpclett.7b01161
Type:
Article
ISSN:
1948-7185
Sponsors:
This work was supported by internal funding from King Abdullah University of Science and Technology. We are grateful to the KAUST IT Research Computing Team and Supercomputing Laboratory for providing outstanding assistance as well as computational and storage resources.
Additional Links:
http://pubs.acs.org/doi/full/10.1021/acs.jpclett.7b01161
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorLi, Haoyuanen
dc.contributor.authorBredas, Jean-Lucen
dc.date.accessioned2017-05-31T12:03:12Z-
dc.date.available2017-05-31T12:03:12Z-
dc.date.issued2017-05-18en
dc.identifier.citationLi H, Brédas J-L (2017) Kinetic Monte Carlo Modeling of Charge Carriers in Organic Electronic Devices: Suppression of the Self-Interaction Error. The Journal of Physical Chemistry Letters: 2507–2512. Available: http://dx.doi.org/10.1021/acs.jpclett.7b01161.en
dc.identifier.issn1948-7185en
dc.identifier.doi10.1021/acs.jpclett.7b01161en
dc.identifier.urihttp://hdl.handle.net/10754/623959-
dc.description.abstractKinetic Monte Carlo (KMC) simulations have emerged as an important tool to help improve the efficiency of organic electronic devices by providing a better understanding of their device physics. In the KMC simulation of an organic device, the reliability of the results depends critically on the accuracy of the chosen charge-transfer rates, which are themselves strongly influenced by the site-energy differences. These site-energy differences include components coming from the electrostatic forces present in the system, which are often evaluated through electric potentials described by the Poisson equation. Here we show that the charge-carrier self-interaction errors that appear when evaluating the site-energy differences can lead to unreliable simulation results. To eliminate these errors, we propose two approaches that are also found to reduce the impact of finite-size effects. As a consequence, reliable results can be obtained at reduced computational costs. The proposed methodologies can be extended to other device simulation techniques as well.en
dc.description.sponsorshipThis work was supported by internal funding from King Abdullah University of Science and Technology. We are grateful to the KAUST IT Research Computing Team and Supercomputing Laboratory for providing outstanding assistance as well as computational and storage resources.en
dc.publisherAmerican Chemical Society (ACS)en
dc.relation.urlhttp://pubs.acs.org/doi/full/10.1021/acs.jpclett.7b01161en
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry Letters, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://pubs.acs.org/doi/full/10.1021/acs.jpclett.7b01161.en
dc.titleKinetic Monte Carlo Modeling of Charge Carriers in Organic Electronic Devices: Suppression of the Self-Interaction Erroren
dc.typeArticleen
dc.contributor.departmentLaboratory for Computational and Theoretical Chemistry of Advanced Materialsen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalThe Journal of Physical Chemistry Lettersen
dc.eprint.versionPost-printen
kaust.authorLi, Haoyuanen
kaust.authorBredas, Jean-Lucen
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