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

The Journal of Physical Chemistry Letters
Haoyuan Li, Jean-Luc Brédas

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.

References

Mar 24, 2007·Chemical Reviews·Veaceslav CoropceanuJean-Luc Brédas
Aug 8, 2009·Physical Review Letters·Carsten DeibelVladimir Dyakonov
Dec 17, 2009·The Journal of Physical Chemistry. B·Lingyi MengAlison B Walker
Oct 14, 2011·The Journal of Chemical Physics·Mattias Jakobsson, Sven Stafström
Feb 22, 2012·Angewandte Chemie·Amaresh Mishra, Peter Bäuerle
Jul 23, 2014·Dalton Transactions : an International Journal of Inorganic Chemistry·Mohaseen S TamboliBharat B Kale
Apr 18, 2015·Physical Review Letters·Michael C HeiberCarsten Deibel

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Citations

May 3, 2020·The Journal of Chemical Physics·Michael Pippig, Francesco Mercuri
Mar 10, 2019·The Journal of Chemical Physics·Stephen SandersonRonald D White
Jan 29, 2021·The Journal of Physical Chemistry Letters·Titas Kumar MukhopadhyayAyan Datta
Nov 2, 2018·The Journal of Physical Chemistry Letters·Haoyuan Li, Jean-Luc Brédas

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