Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV23)
DOI: https://doi.org/10.29363/nanoge.hopv.2023.072
Publication date: 30th March 2023
Jumping kinetic Monte Carlo: Easy-to-use description of delocalisation in organic semiconductors
J Willson, D Lalwani, W Liu, D Balzer, I Kassal
In organic semiconductors, even small amounts of delocalisation can considerably enhance charge and exciton transport as well as charge separation. However, models for describing quantum-mechanical delocalisation in disordered materials are either difficult to use and computationally expensive or phenomenological models with unpredictable parameters. Here, we describe jumping kinetic Monte Carlo (jKMC), a transport model that approaches the accuracy of quantum-mechanical treatments with a computational cost only slightly above conventional hopping models [1]. jKMC reproduces quantum-mechanical results where those are known, and allows extrapolation into previously unexplored regimes of delocalisation, allowing us to show that realistic amounts of delocalisation—neglected by conventional hopping—can increase charge mobilities by as much as two orders of magnitude. The functional form of jKMC is a simple and easily understood modification of ordinary Marcus hopping; it includes a correction for allowing charges to jump over multiple sites, which can be included in any existing kinetic Monte Carlo code. The low computational cost of jKMC also allows us to carry out the first calculations of recombination rates that take into account delocalisation, finding that this process is also significantly affected by even modest delocalisation [2].
[1] J Willson, W Liu, D Balzer, I Kassal, arXiv:2211.16165 (2022).
[2] D Lalwani, I Kassal, in preparation (2022).
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