TY - GEN
T1 - Computational study of electronic properties of carbazole derivatives compounds as sensitizer on dye-sensitized solar cells (DSSC)
AU - Apriliani, Annisa T.
AU - Kusumawati, Yuly
AU - Ivansyah, Athar L.
AU - Martoprawiro, Muhamad A.
N1 - Publisher Copyright:
© 2018 Author(s).
PY - 2018/12/14
Y1 - 2018/12/14
N2 - 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).
AB - 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).
UR - http://www.scopus.com/inward/record.url?scp=85059006695&partnerID=8YFLogxK
U2 - 10.1063/1.5082499
DO - 10.1063/1.5082499
M3 - Conference contribution
AN - SCOPUS:85059006695
T3 - AIP Conference Proceedings
BT - 3rd International Seminar on Chemistry
A2 - Kurniawan, Fredy
A2 - Kusumawati, Yuly
A2 - Fatmawati, Sri
A2 - Juwono, Hendro
A2 - Purnomo, Adi Setyo
PB - American Institute of Physics Inc.
T2 - 3rd International Seminar on Chemistry: Green Chemistry and Its Role for Sustainability, ISOC 2018
Y2 - 18 July 2018 through 19 July 2018
ER -