publication . Article . 2010

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

Aspuru-Guzik, Alan; Sánchez-Carrera, Roel S.; Atahan, Sule; Schrier, Joshua;
Open Access
  • Published: 19 Jan 2010 Journal: The Journal of Physical Chemistry C, volume 114, pages 2,334-2,340 (issn: 1932-7447, eissn: 1932-7455, Copyright policy)
  • Publisher: American Chemical Society (ACS)
  • Country: United States
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 π-extended heter...
Subjects
free text keywords: General Energy, Physical and Theoretical Chemistry, Electronic, Optical and Magnetic Materials, Surfaces, Coatings and Films, Quantum chemistry, Intermolecular force, Chemical physics, Intramolecular force, Photochemistry, Organic semiconductor, Electron mobility, Molecule, Single crystal, Chemistry, Pentacene, chemistry.chemical_compound, Computational chemistry
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publication . Article . 2010

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

Aspuru-Guzik, Alan; Sánchez-Carrera, Roel S.; Atahan, Sule; Schrier, Joshua;