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

Annisa T. Apriliani, Yuly Kusumawati*, Athar L. Ivansyah, Muhamad A. Martoprawiro

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

2 Citations (Scopus)

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).

Original languageEnglish
Title of host publication3rd International Seminar on Chemistry
Subtitle of host publicationGreen Chemistry and Its Role for Sustainability
EditorsFredy Kurniawan, Yuly Kusumawati, Sri Fatmawati, Hendro Juwono, Adi Setyo Purnomo
PublisherAmerican Institute of Physics Inc.
ISBN (Electronic)9780735417755
DOIs
Publication statusPublished - 14 Dec 2018
Event3rd International Seminar on Chemistry: Green Chemistry and Its Role for Sustainability, ISOC 2018 - Surabaya, Indonesia
Duration: 18 Jul 201819 Jul 2018

Publication series

NameAIP Conference Proceedings
Volume2049
ISSN (Print)0094-243X
ISSN (Electronic)1551-7616

Conference

Conference3rd International Seminar on Chemistry: Green Chemistry and Its Role for Sustainability, ISOC 2018
Country/TerritoryIndonesia
CitySurabaya
Period18/07/1819/07/18

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