Anisotropy of the Mobility of Pentacene from Frustration

TL;DR

This paper investigates the anisotropic electronic properties of pentacene by calculating its bandstructure and analyzing the relationship between molecular structure and effective mass anisotropy.

Contribution

It provides a detailed first-principles analysis of pentacene's bandstructure and links the anisotropy to its herringbone molecular arrangement.

Findings

Large anisotropy in hole and electron effective masses within molecular planes

Band dispersion analysis of HOMO and LUMO using tight-binding fit

Anisotropy closely related to herringbone structure

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.