Kinetic Monte Carlo Modeling of Charge Carriers in Organic Electronic Devices: Suppression of the Self-Interaction Error
KAUST DepartmentKAUST Solar Center (KSC)
Laboratory for Computational and Theoretical Chemistry of Advanced Materials
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2017-05-22
Print Publication Date2017-06
Permanent link to this recordhttp://hdl.handle.net/10754/623959
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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.
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.
SponsorsThis 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.
PublisherAmerican Chemical Society (ACS)