DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell
Computational study of natural indigo has been carried out to get the optimized structure and electronic properties of two indigo at different pH. It has been found that indigo has the potential to be applied as active material in the dye-sensitized solar cell. Computational calculations are perform...
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| Format: | Article |
| Language: | English |
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Jenderal Soedirman University
2020-07-01
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| Series: | Molekul |
| Online Access: | https://ojs.jmolekul.com/ojs/index.php/jm/article/view/592 |
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| author | Mirella Fonda Maahury Yusthinus Thobias Male Muhamad Abdulkadir Martoprawiro |
| author_facet | Mirella Fonda Maahury Yusthinus Thobias Male Muhamad Abdulkadir Martoprawiro |
| author_sort | Mirella Fonda Maahury |
| collection | DOAJ |
| description | Computational study of natural indigo has been carried out to get the optimized structure and electronic properties of two indigo at different pH. It has been found that indigo has the potential to be applied as active material in the dye-sensitized solar cell. Computational calculations are performed using Density Functional Theory (DFT) with B3LYP functional and 6-31G(d,p) for ground state geometry optimization and Time Dependent-Density Functional Theory (TD-DFT) for excited states single point calculation. All calculations are carried out in the gas phase. Geometry optimization results show that Indigo has a planar structure, whereas leuco-indigo structure is not planar. Leuco-indigo absorption wavelength is shorter than indigo. The density of HOMO and LUMO is spreading throughout the molecule. The density of electrons at LUMO extends to the anchoring group. Based on excitation energy, absorption wavelength, excitation composition, and HOMO-LUMO density, it can be concluded that indigo has the potential to be applied in dye-sensitized solar cell (DSSC) |
| first_indexed | 2024-12-23T20:04:00Z |
| format | Article |
| id | doaj.art-1144438958cd4514bad63272d7b7fd18 |
| institution | Directory Open Access Journal |
| issn | 1907-9761 2503-0310 |
| language | English |
| last_indexed | 2024-12-23T20:04:00Z |
| publishDate | 2020-07-01 |
| publisher | Jenderal Soedirman University |
| record_format | Article |
| series | Molekul |
| spelling | doaj.art-1144438958cd4514bad63272d7b7fd182022-12-21T17:33:00ZengJenderal Soedirman UniversityMolekul1907-97612503-03102020-07-0115211412010.20884/1.jm.2020.15.2.592302DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar CellMirella Fonda Maahury0Yusthinus Thobias Male1Muhamad Abdulkadir Martoprawiro2Pattimura University Faculty of Mathematics and SciencePattimura University Faculty of Mathematics and ScienceInstitut Teknologi Bandung Faculty of Mathematics and ScienceComputational study of natural indigo has been carried out to get the optimized structure and electronic properties of two indigo at different pH. It has been found that indigo has the potential to be applied as active material in the dye-sensitized solar cell. Computational calculations are performed using Density Functional Theory (DFT) with B3LYP functional and 6-31G(d,p) for ground state geometry optimization and Time Dependent-Density Functional Theory (TD-DFT) for excited states single point calculation. All calculations are carried out in the gas phase. Geometry optimization results show that Indigo has a planar structure, whereas leuco-indigo structure is not planar. Leuco-indigo absorption wavelength is shorter than indigo. The density of HOMO and LUMO is spreading throughout the molecule. The density of electrons at LUMO extends to the anchoring group. Based on excitation energy, absorption wavelength, excitation composition, and HOMO-LUMO density, it can be concluded that indigo has the potential to be applied in dye-sensitized solar cell (DSSC)https://ojs.jmolekul.com/ojs/index.php/jm/article/view/592 |
| spellingShingle | Mirella Fonda Maahury Yusthinus Thobias Male Muhamad Abdulkadir Martoprawiro DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell Molekul |
| title | DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell |
| title_full | DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell |
| title_fullStr | DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell |
| title_full_unstemmed | DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell |
| title_short | DFT Study of Leuco-Indigo and Indigo as Active Material in Dye-Sensitized Solar Cell |
| title_sort | dft study of leuco indigo and indigo as active material in dye sensitized solar cell |
| url | https://ojs.jmolekul.com/ojs/index.php/jm/article/view/592 |
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