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Theoretical Approach for the Development of Organic Semiconductors on the Basis of the MO Symmetry: Thienoacene as an Example

Published online by Cambridge University Press:  02 August 2012

Hirotaka Kojima  and
Takehiko Mori
Hirotaka Kojima
Affiliation:
Department of Organic and Polymeric Materials, Tokyo Institute of Technology, O-okayama, Meguro-ku, Tokyo 152-8552, Japan.
Takehiko Mori
Affiliation:
Department of Organic and Polymeric Materials, Tokyo Institute of Technology, O-okayama, Meguro-ku, Tokyo 152-8552, Japan.
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Abstract

We have explored materials for organic field-effect transistors (OFETs) from the viewpoint of theoretical calculations. The herringbone structure, which realizes two-dimensional conduction, is investigated in detail. Transfer integrals (t) are calculated systematically as a function of the dihedral angle between the molecular planes (θ) and the displacement along the molecular long axis (D). Acenes, oligothiophenes, thienoacenes and tetrathiafulvalenes are investigated, and are discussed from the molecular orbital (MO) symmetry. Thienoacenes (nTAs) are particularly examined as a candidate of OFET materials from the calculations of transfer integrals and reorganization energies (λ) based on the energy levels and the MO symmetry. LUMO of nTAs have MO symmetry suitable for conduction, but these orbitals are usually not related to the conduction. We have investigated the electronic properties of the derivatives with dicarboximide moiety. nTA-tetracarboxydiimide is expected to show the herringbone structure and exhibit n-type transport from the properties of LUMO.

Keywords

electronic structuresemiconductingcrystallographic structure
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1436: Symposium K – Advanced Materials and Processes for Systems-on-Plastic , 2012 , mrss12-1436-k05-33
Copyright
Copyright © Materials Research Society 2012

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