Polaron dynamics in oligoacene stacks

Polaron dynamics in oligoacene stacks The dynamical properties of polarons in organic molecular crystals are numerically studied in the framework of an one-dimensional Holstein-Peierls approach that includes lattice relaxation. Particularly, the present study is aimed at designing a tight-binding Hamiltonian that can address the charge transport mechanism in model oligoacene stacks. Our findings show that the definition of a particular oligoacene system depends strictly on the employed set of parameters. The usefulness of this methodology is highlighted by analyzing the polaron’s saturation velocity and, consequently, its stability in the presence of a damping term and substantially high electric field strengths. Importantly, these results may be useful for the designing of novel materials to be employed in the field of molecular electronics. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Journal of Molecular Modeling Springer Journals

Polaron dynamics in oligoacene stacks

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Publisher
Springer Berlin Heidelberg
Copyright
Copyright © 2017 by Springer-Verlag GmbH Germany
Subject
Chemistry; Computer Applications in Chemistry; Molecular Medicine; Computer Appl. in Life Sciences; Characterization and Evaluation of Materials; Theoretical and Computational Chemistry
ISSN
1610-2940
eISSN
0948-5023
D.O.I.
10.1007/s00894-017-3424-7
Publisher site
See Article on Publisher Site

Abstract

The dynamical properties of polarons in organic molecular crystals are numerically studied in the framework of an one-dimensional Holstein-Peierls approach that includes lattice relaxation. Particularly, the present study is aimed at designing a tight-binding Hamiltonian that can address the charge transport mechanism in model oligoacene stacks. Our findings show that the definition of a particular oligoacene system depends strictly on the employed set of parameters. The usefulness of this methodology is highlighted by analyzing the polaron’s saturation velocity and, consequently, its stability in the presence of a damping term and substantially high electric field strengths. Importantly, these results may be useful for the designing of novel materials to be employed in the field of molecular electronics.

Journal

Journal of Molecular ModelingSpringer Journals

Published: Aug 8, 2017

References

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