%0 Journal Article
	%A S. Jungsuttiwong and  R. Tarsang and  S. Pansay and  T. Yakhantip and  V. Promarak and  T. Sudyoadsuk and  T. Kaewin and  S. Saengsuwan and  S. Namuangrak
	%D 2011
	%J International Journal of Chemical and Molecular Engineering
	%B World Academy of Science, Engineering and Technology
	%I Open Science Index 53, 2011
	%T Theoretical Investigation of Carbazole-Based
D-D-π-A Organic Dyes for Efficient
Dye-Sensitized Solar Cell
	%U https://publications.waset.org/pdf/11966
	%V 53
	%X In this paper, four carbazole-based D-D-π-A organic
dyes code as CCT2A, CCT3A, CCT1PA and CCT2PA were reported.
A series of these organic dyes containing identical donor and
acceptor group but different π-system. The effect of replacing of
thiophene by phenyl thiophene as π-system on the physical
properties has been focused. The structural, energetic properties and
absorption spectra were theoretically investigated by means of
Density Functional Theory (DFT) and Time-Dependent Density
Functional Theory (TD-DFT). The results show that nonplanar
conformation due to steric hindrance in donor part (cabazolecarbazole
unit) of dye molecule can prevent unfavorable dye
aggregation. By means of the TD-DFT method, the absorption
spectra were calculated by B3LYP and BHandHLYP to study the
affect of hybrid functional on the excitation energy (Eg). The results
revealed the increasing of thiophene units not only resulted in
decreasing of Eg, but also found the shifting of absorption spectra to
higher wavelength. TD-DFT/BHandHLYP calculated results are
more strongly agreed with the experimental data than B3LYP
functions. Furthermore, the adsorptions of CCT2A and CCT3A on the
TiO2 anatase (101) surface were carried out by mean of the chemical
periodic calculation. The result exhibit the strong adsorption energy.
The calculated results provide our new organic dyes can be
effectively used as dye for Dye Sensitized Solar Cell (DSC).
	%P 439 - 445