Kinetic Monte Carlo Modeling of Charge Carriers in Organic Electronic Devices: Suppression of the Self-Interaction Error
KAUST DepartmentLaboratory for Computational and Theoretical Chemistry of Advanced Materials
Physical Sciences and Engineering (PSE) Division
MetadataShow full item record
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)
- Methodological assessment of kinetic Monte Carlo simulations of organic photovoltaic devices: the treatment of electrostatic interactions.
- Authors: Casalegno M, Raos G, Po R
- Issue date: 2010 Mar 7
- Numerical simulation of photocurrent generation in bilayer organic solar cells: Comparison of master equation and kinetic Monte Carlo approaches.
- Authors: Casalegno M, Bernardi A, Raos G
- Issue date: 2013 Jul 14
- Macromolecular crowding: chemistry and physics meet biology (Ascona, Switzerland, 10-14 June 2012).
- Authors: Foffi G, Pastore A, Piazza F, Temussi PA
- Issue date: 2013 Aug 2
- Kinetic Monte Carlo modeling of chemical reactions coupled with heat transfer.
- Authors: Castonguay TC, Wang F
- Issue date: 2008 Mar 28
- Accurate acceleration of kinetic Monte Carlo simulations through the modification of rate constants.
- Authors: Chatterjee A, Voter AF
- Issue date: 2010 May 21