Computational study of electronic properties of carbazole derivatives compounds as sensitizer on dye-sensitized solar cells (DSSC)

Abstract

The effect of the addition electron donating moiety –OCH3, -NHCH3, -OC5H11 and –NH(C5H11) to the electronic properties of carbazole dye, CT2 have been studied using DFT and TDDFT method at CAM-B3LYP level theory and 6-31G* basis set. The optimized structure were obtained from DFT calculation, whilst electronic properties were obtained using single point TDDFT calculation. The calculated electronic properties were HOMO-LUMO energy level, UV-Vis absorption spectrum, charge transfer quantity and chare transfer distance at ground state and excitation state. The result reveal that the addition of long alkyl electron donating moiety –NH(C5H11) or CT_NC5, give the best result. Contribution HOMO-to-LUMO transition in CT_NC5 molecule of 77%, the quantify charge transfer (qCT) of 1,004 and LUMO energy (ELUMO = of-1,810 eV). Overall, CT_NC5 gave the best result and promising to be applied as a sensitizer in Dye Sensitized Solar Cell (DSSC).