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Title: Investigation of electronic properties of the thienoacenes using first principles methods

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.
Authors:
; ;  [1]
  1. Departamento de Ciências Naturais, Licenciatura em Física, Universidade Federal do Tocantins, Campus de Araguaína, Rua Paraguai S/N, CEP 77824-838, Araguaína (Brazil)
Publication Date:
OSTI Identifier:
22261891
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1566; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; CARRIER MOBILITY; CRYSTALS; DISPERSIONS; HOLE MOBILITY; PENTACENE; POLYCYCLIC SULFUR HETEROCYCLES; THIOPHENE