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Particle-Based Models of Organic Semiconductors

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The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors

Part of the book series: Springer Theses ((Springer Theses))

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Abstract

A core challenge in computational materials science is the prediction of materials properties from first principles and hence—in the context of molecular materials—from input chemical structures. In this chapter, we present a workflow for particle-based microscopic simulations of organic semiconductors that aims to achieve just that. It is tailored to the description of non-adiabatic charge transport. The workflow can be broken down into three steps: First, the material morphology is simulated at an atomistic level, using molecular dynamics or other particle-based models, including coarse-graining and backmapping techniques. Second, a charge transport network is constructed from the simulated morphology, built on a rate-based description, where the parametrization of the rates is achieved on a quantum or quantum-classical level. Third, kinetic Monte-Carlo simulations are used to derive macroscopic observables, notably charge-carrier mobilities, or simulate current-voltage characteristics of realistic devices either directly or via parametrization of continuous drift-diffusion models.

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  1. Department of Chemistry, University of Cambridge, Cambridge, UK

    Carl R. Poelking

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Correspondence to Carl R. Poelking .

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Poelking, C.R. (2018). Particle-Based Models of Organic Semiconductors. In: The (Non-)Local Density of States of Electronic Excitations in Organic Semiconductors. Springer Theses. Springer, Cham. https://doi.org/10.1007/978-3-319-69599-0_2

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