jp304952y_si_001.pdf (184.03 kB)
Theoretical Approach to the Study of Thiophene-Based Discotic Systems As Organic Semiconductors
journal contribution
posted on 2013-01-10, 00:00 authored by Gregorio García, Mónica Moral, José M. Granadino-Roldán, Andrés Garzón, Amparo Navarro, Manuel Fernández-GómezThe main parameters that control charge transport at
the molecular
level have been studied for a series of columnar mesophase, thiophene-based
discotic systems at semiempirical and DFT levels using different approximations,
i.e., the dimer model and isolated molecule calculations. Charge carrier
mobility was estimated through the charge transfer constant evaluated
according to the semiclassical Marcus theory and compared to that
obtained for a reference compound, i.e., triphenylene derivative.
A set of different density functionals has been essayed in order to
search for general patterns for charge transport related properties.
In summary, only the compound with four thiophene rings, RO-TetraT,
shows a significant increase in p character in comparison to the triphenylene
derivative.