Theoretical investigation of carbazole-based D-D-π-A organic dyes for efficient dye-sensitized solar cell

Abstract

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).