Title

Theoretical Characterization of the Air-Stable, High-Mobility Dinaphtho[2,3-b:2'3'-f]thieno[3,2-b]-thiophene Organic Semiconductor

Document Type

Journal Article

Role

author

Standard Number

1932-7447

Journal Title

Journal of Physical Chemistry C

Volume

114

Issue

5

First Page

2334

Last Page

2340

Publication Date

2010

Abstract

Recently, an optimum mobility of 8.3 cm(2)/(Vs) has been measured for single-crystal organic field-effect transistors based on the dinaphtho[2,3-b:2\',3\'-f]thieno[3,2-b]-thiophene (DNTT) molecule. Here, on the basis of quantum chemistry calculations and molecular dynamics simulations, we investigate the microscopic charge transport parameters of the DNTT molecule and crystal. Our findings confirm that the moderate anisotropy of the hole mobility in DNTT is highly dependent on the presence of in-plane herringbonelike intermolecular interactions with large electronic coupling (transfer integral) values (ca. 0.1 eV). Also, we demonstrate that the T-extended heteroaromatic structure leads to strong electronic coupling interactions among neighboring molecules and to a decrease of the intramolecular reorganization energy. In DNTT, thermal modulations of the electronic Couplings at 300 K remain small when compared to those exhibited by the pentacene single crystal. This theoretical Study suggests that heteroacenes are a promising route toward high-mobility organic semiconductor materials. Charge transport is discussed in the framework of both band and hopping models. --author-supplied description

Faculty Start Year

2008

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