Computational study of structure and photophysical properties relationship of carbazoles with four anchoring groups for DSSC: Consideration for light harvesting and electron injection

The study of structures and photophysical property relationships of the carbazole derivatives molecule, which has four anchoring groups, has been investigated in this research. Two carbazole dyes which have double anchoring groups (CB0) is combined using two kinds of linker, carbazole moiety (1) and phenanthrene one (2). The effects of substituents to the molecule were also observed. Density Functional Theory (DFT) has been implemented to observe the geometry optimization, whereas Time Dependent Density Functional Theory (TD-DFT) has been carried out to figure out the electronic transition behaviour of the molecules. Focusing to the dye application as a sensitizer in Dye-Sensitized Solar Cell (DSSC), the calculations revealed that the derivatives of dye having carbazole as a linker, CB1d is promising give the highest J_sc among all of the observed dyes.