DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs)
Solar energy is receiving considerable attention worldwide. Our contribution here focuses on fabricating p-N,N-(dimethylamino) benzoic acid (4-DMABA) donor-π-acceptor derivatives for use in dye-sensitized solar cells (DSSCs). The gas-phase and solvated 4-DMABA and some of its electron donating or wi...
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| Format: | Article |
| Language: | English |
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Hindawi Limited
2022-01-01
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| Series: | Journal of Renewable Energy |
| Online Access: | http://dx.doi.org/10.1155/2022/2916191 |
| _version_ | 1797989869565247488 |
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| author | Osman I. Osman Mohamed Yagoub Alalem Mahmoud Mohamed Ali Shaaban A. Elroby Saadullah G Aziz |
| author_facet | Osman I. Osman Mohamed Yagoub Alalem Mahmoud Mohamed Ali Shaaban A. Elroby Saadullah G Aziz |
| author_sort | Osman I. Osman |
| collection | DOAJ |
| description | Solar energy is receiving considerable attention worldwide. Our contribution here focuses on fabricating p-N,N-(dimethylamino) benzoic acid (4-DMABA) donor-π-acceptor derivatives for use in dye-sensitized solar cells (DSSCs). The gas-phase and solvated 4-DMABA and some of its electron donating or withdrawing ortho or meta derivatives were studied theoretically. Density functional theory (DFT) and time-dependent DFT (TD-DFT) were applied to visualize their structural, molecular, photoelectrical, electronic, and photophysical parameters. The parameters for monitoring DSSC efficacies include HOMOs, LUMOs, energy gaps, wavelengths, oscillator strengths, light harvesting efficiencies (LHE), electron injection driving forces (ΔGinject), regeneration driving forces (ΔGregen), open circuit voltages (VOC), and short-circuit current densities (Jsc). |
| first_indexed | 2024-04-11T08:27:24Z |
| format | Article |
| id | doaj.art-f3efca2b601b4b71a9b00352f9a77574 |
| institution | Directory Open Access Journal |
| issn | 2314-4394 |
| language | English |
| last_indexed | 2024-04-11T08:27:24Z |
| publishDate | 2022-01-01 |
| publisher | Hindawi Limited |
| record_format | Article |
| series | Journal of Renewable Energy |
| spelling | doaj.art-f3efca2b601b4b71a9b00352f9a775742022-12-22T04:34:43ZengHindawi LimitedJournal of Renewable Energy2314-43942022-01-01202210.1155/2022/2916191DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs)Osman I. Osman0Mohamed Yagoub Alalem1Mahmoud Mohamed Ali2Shaaban A. Elroby3Saadullah G Aziz4Department of ChemistryDepartment of ChemistryDepartment of ChemistryDepartment of ChemistryDepartment of ChemistrySolar energy is receiving considerable attention worldwide. Our contribution here focuses on fabricating p-N,N-(dimethylamino) benzoic acid (4-DMABA) donor-π-acceptor derivatives for use in dye-sensitized solar cells (DSSCs). The gas-phase and solvated 4-DMABA and some of its electron donating or withdrawing ortho or meta derivatives were studied theoretically. Density functional theory (DFT) and time-dependent DFT (TD-DFT) were applied to visualize their structural, molecular, photoelectrical, electronic, and photophysical parameters. The parameters for monitoring DSSC efficacies include HOMOs, LUMOs, energy gaps, wavelengths, oscillator strengths, light harvesting efficiencies (LHE), electron injection driving forces (ΔGinject), regeneration driving forces (ΔGregen), open circuit voltages (VOC), and short-circuit current densities (Jsc).http://dx.doi.org/10.1155/2022/2916191 |
| spellingShingle | Osman I. Osman Mohamed Yagoub Alalem Mahmoud Mohamed Ali Shaaban A. Elroby Saadullah G Aziz DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs) Journal of Renewable Energy |
| title | DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs) |
| title_full | DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs) |
| title_fullStr | DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs) |
| title_full_unstemmed | DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs) |
| title_short | DFT Studies of p-N,N-(Dimethylamino) Benzoic Acid with Para or Meta–Electron Withdrawing or Donating Moieties for Dye-Sensitized Solar Cells (DSSCs) |
| title_sort | dft studies of p n n dimethylamino benzoic acid with para or meta electron withdrawing or donating moieties for dye sensitized solar cells dsscs |
| url | http://dx.doi.org/10.1155/2022/2916191 |
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