Anisotropy of the Mobility of Pentacene from Frustration

Preprint

7 January 2003

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.cond-mat/0301078

Abstract

The bandstructure of pentacene is calculated using first-principles density functional theory. A large anisotropy of the hole and electron effective masses within the molecular planes is found. The band dispersion of the HOMO and the LUMO is analyzed with the help of a tight-binding fit. The anisotropy is shown to be intimately related to the herringbone structure.

Keywords

MASSES WITHIN THE MOLECULAR
DENSITY FUNCTIONAL THEORY
MOBILITY OF PENTACENE
HERRINGBONE STRUCTURE
PRINCIPLES DENSITY
BANDSTRUCTURE
FRUSTRATION
ANISOTROPY
PENTACENE

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Version 1, 2003-01-07, ArXiv

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