Generalized kinetic Monte Carlo framework for organic electronics

DOI10.3390/A11040037MaRDI QIDQ2331435zbMATH OpenOpenAlexWikidataFDO

Authors Waldemar Kaiser, Johannes Popp, Michael Rinderle, Tim Albes, Alessio Gagliardi

Publication date 29 October 2019

Published in Algorithms (Search for Journal in Brave)

Copyright license Creative Commons Attribution 4.0 International

Full work available at URL https://doi.org/10.3390/a11040037

zbMATH Keywords

excitonic processeskinetic Monte Carloorganic semiconductorspolymer chainsVoronoi tessellation

Mathematics Subject Classification ID

Computational methods in Markov chains (60J22) Stochastic analysis in statistical mechanics (82M60)

Review text

Summary: In this paper, we present our generalized kinetic Monte Carlo (kMC) framework for the simulation of organic semiconductors and electronic devices such as solar cells (OSCs) and light-emitting diodes (OLEDs). Our model generalizes the geometrical representation of the multifaceted properties of the organic material by the use of a non-cubic, generalized Voronoi tessellation and a model that connects sites to polymer chains. Herewith, we obtain a realistic model for both amorphous and crystalline domains of small molecules and polymers. Furthermore, we generalize the excitonic processes and include triplet exciton dynamics, which allows an enhanced investigation of OSCs and OLEDs. We outline the developed methods of our generalized kMC framework and give two exemplary studies of electrical and optical properties inside an organic semiconductor.

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Cited in

(3)

• Multi-scale computational framework for evaluating of the performance of molecular based flash cells
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• Massively parallel kinetic Monte Carlo simulations of charge carrier transport in organic semiconductors

Describes a project that uses

Uses Software

• Voro++
• Python

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