Theoretical Approach to the Study of Thiophene-Based
Discotic Systems As Organic Semiconductors
Gregorio García
Mónica Moral
José M. Granadino-Roldán
Andrés Garzón
Amparo Navarro
Manuel Fernández-Gómez
10.1021/jp304952y.s001
https://acs.figshare.com/articles/journal_contribution/Theoretical_Approach_to_the_Study_of_Thiophene_Based_Discotic_Systems_As_Organic_Semiconductors/2453041
The 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.
2013-01-10 00:00:00
DFT levels
molecule calculations
columnar mesophase
triphenylene
semiclassical Marcus theory
thiophene rings
Theoretical Approach
charge transfer
control charge transport
Organic SemiconductorsThe
i.e
dimer model
p character
charge carrier mobility
charge transport
reference compound
density functionals