Investigation of electronic properties of the thienoacenes using first principles methods

Journal Article · Wed Dec 04 00:00:00 EST 2013 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4848276· OSTI ID:22261891

Lelis-Sousa, R.; Sotomayor, N. M.; Dávila, L. Y. A. ^[1]

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1. Departamento de Ciências Naturais, Licenciatura em Física, Universidade Federal do Tocantins, Campus de Araguaína, Rua Paraguai S/N, CEP 77824-838, Araguaína (Brazil)

In the present work, an examination of the electronic properties of pentacene, dinaphtho[2,3-b:2',3'-f]thieno[3,2-b]thiophene (DNTT) and dianthra[2,3-b:2',3'-f]thieno[3,2-b]thiophene (DATT) using ab initio methodology is reported. According to the results, the herringbone packing and π-stack orientation play an important role in the hole mobilities for DNTT and DATT. Band structure of pentacene crystals is more anisotropic than DNTT and DATT and the highest values for the dispersion are found in the herrigbone plane. For the band transport regime, it is demonstrated that the DATT must have carrier mobilities larger than pentacene and smaller than that found in DNTT.

• OSTI ID: 22261891
• Journal Information: AIP Conference Proceedings, Vol. 1566, Issue 1; Conference: ICPS 2012: 31. international conference on the physics of semiconductors, Zurich (Switzerland), 29 Jul - 3 Aug 2012; Other Information: (c) 2013 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ANISOTROPY
CARRIER MOBILITY
CRYSTALS
DISPERSIONS
HOLE MOBILITY
PENTACENE
POLYCYCLIC SULFUR HETEROCYCLES
THIOPHENE