Charge Hopping in Organic Semiconductors:  Influence of Molecular Parameters on Macroscopic Mobilities in Model One-Dimensional Stacks

Charge Hopping in Organic Semiconductors:  Influence of Molecular Parameters on Macroscopic Mobilities in Model One-Dimensional Stacks

We present a Monte Carlo approach to estimate how molecular parameters impact hopping rates and charge mobilities in organic π-conjugated materials. Our goal is to help in establishing structure−properties relationships. As a first step, our approach is illustrated by considering a model system made...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2006-05, Vol.110 (19), p.6356-6364
Hauptverfasser: Olivier, Y, Lemaur, V, Brédas, J. L, Cornil, J
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container_issue 19
container_start_page 6356
container_title The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory
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creator Olivier, Y
Lemaur, V
Brédas, J. L
Cornil, J
description We present a Monte Carlo approach to estimate how molecular parameters impact hopping rates and charge mobilities in organic π-conjugated materials. Our goal is to help in establishing structure−properties relationships. As a first step, our approach is illustrated by considering a model system made of a one-dimensional array of pentacene molecules; we describe the variations of the electron-transfer rates and of the resulting charge mobilities as a function of electric field and of the presence of molecular disorder and traps. The results highlight that there is no direct relationship between the degree of spatial overlap among adjacent molecules and charge mobility.
doi_str_mv 10.1021/jp0571933
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title Charge Hopping in Organic Semiconductors:  Influence of Molecular Parameters on Macroscopic Mobilities in Model One-Dimensional Stacks
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