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Comparison of different rate constant expressions for the prediction of charge and energy transport in oligoacenes
Author(s) -
Stehr V.,
Fink R. F.,
Tafipolski M.,
Deibel C.,
Engels B.
Publication year - 2016
Publication title -
wiley interdisciplinary reviews: computational molecular science
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.126
H-Index - 81
eISSN - 1759-0884
pISSN - 1759-0876
DOI - 10.1002/wcms.1273
Subject(s) - exciton , charge (physics) , organic semiconductor , diffusion , charge carrier , fick's laws of diffusion , monte carlo method , statistical physics , work (physics) , fermi's golden rule , constant (computer programming) , semiconductor , physics , condensed matter physics , organic electronics , materials science , fermi gamma ray space telescope , quantum mechanics , voltage , computer science , mathematics , statistics , transistor , programming language
Charge and exciton transport in organic semiconductors is crucial for a variety of optoelectronic applications. The prediction of the material‐dependent exciton diffusion length and the charge carrier mobility is a prerequisite for tailoring new materials for organic electronics. At room temperature often a hopping process can be assumed. In this work, three hopping models based on Fermi's Golden rule but with different levels of approximation—the spectral overlap approach, the Marcus theory, and the Levich–Jortner theory—are compared for the calculation of charge carrier mobilities and exciton diffusion lengths for oligoacenes, using the master equation approach and Monte Carlo simulations. WIREs Comput Mol Sci 2016, 6:694–720. doi: 10.1002/wcms.1273 This article is categorized under: Structure and Mechanism > Computational Materials Science