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Incorporation of Thiadiazole Derivatives as π-Spacer to Construct Efficient Metal-Free Organic Dye Sensitizers for Dye-Sensitized Solar Cells: A Theoretical Study

Incorporation of Thiadiazole Derivatives as π-Spacer to Construct Efficient Metal-Free Organic Dye Sensitizers for Dye-Sensitized Solar Cells: A Theoretical Study
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Year:    2013

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 152–170

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/cicc.2013.v1.n2.6

Communications in Computational Chemistry, Vol. 1 (2013), Iss. 2 : pp. 152–170

Published online:    2013-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    19

Keywords:    DSSCs triphenylamine dyes DFT calculations.

  1. Carbazole based D-πi-π-A dyes for DSSC applications: DFT/TDDFT study of the influence of πi-spacers on the photovoltaic performance

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    Chemical Physics, Vol. 565 (2023), Iss. P.111738

    https://doi.org/10.1016/j.chemphys.2022.111738 [Citations: 17]

  2. Theoretical design of new carbazole based organic dyes for DSSCs applications. A DFT/TD-DFT insight

    Britel, Omar | Fitri, Asmae | Touimi Benjelloun, Adil | Slimi, Ahmed | Benzakour, Mohammed | Mcharfi, Mohammed

    Journal of Photochemistry and Photobiology A: Chemistry, Vol. 429 (2022), Iss. P.113902

    https://doi.org/10.1016/j.jphotochem.2022.113902 [Citations: 38]

  3. Theoretical study of anthoxanthin dyes for dye sensitized solar cells (DSSCs)

    Megala, M. | Rajkumar, Beulah J. M.

    Journal of Computational Electronics, Vol. 15 (2016), Iss. 2 P.557

    https://doi.org/10.1007/s10825-016-0791-8 [Citations: 32]

  4. Investigation of the structural and optoelectronic characteristics in coumarin-based dye-sensitized solar cells, both in isolation and with TiO2 adsorption

    Mohamed Bouzzine, Si | Abdelaaziz, Alioui | Zaid, Faska | Hamidi, Mohamed | Al-Zahrani, Fatimah A.M. | El-Shishtawy, Reda M.

    Computational Materials Science, Vol. 241 (2024), Iss. P.113043

    https://doi.org/10.1016/j.commatsci.2024.113043 [Citations: 1]

  5. Theoretical investigation by DFT and TDDFT the extension of π-conjugation of novel carbazole-based donor materials for bulk heterojunction organic solar cell applications

    Britel, Omar | Fitri, Asmae | Benjelloun, Adil Touimi | Benzakour, Mohammed | Mcharfi, Mohammed

    Journal of Molecular Modeling, Vol. 28 (2022), Iss. 11

    https://doi.org/10.1007/s00894-022-05347-w [Citations: 6]

  6. Experimental and theoretical study of organic sensitizers for solid-state dye-sensitized solar cells (s-DSSCs)

    Delices, Annette | Zhang, Jinbao | Santoni, Marie-Pierre | Dong, Chang-Zhi | Maurel, François | Bellynck, Sébastien | Chevillot, Alexandre | Vlachopoulos, Nick | Hagfeldt, Anders | Jouini, Mohamed

    Journal of Photochemistry and Photobiology A: Chemistry, Vol. 428 (2022), Iss. P.113890

    https://doi.org/10.1016/j.jphotochem.2022.113890 [Citations: 11]

  7. Enhancement the electronic and optical properties for the dye Disperse Orange 13 and using in the solar cell device

    Khudhair, Alaa M. | Bardan, Kareem H. | Almusawe, A. J. | Ajeel, Fouad N.

    IOP Conference Series: Materials Science and Engineering, Vol. 928 (2020), Iss. 7 P.072031

    https://doi.org/10.1088/1757-899X/928/7/072031 [Citations: 2]

  8. Pyrene based D–π–A architectures: synthesis, density functional theory, photophysics and electron transfer dynamics

    Kathiravan, Arunkumar | Srinivasan, Venkatesan | Khamrang, Themmila | Velusamy, Marappan | Jaccob, Madhavan | Pavithra, Nagaraj | Anandan, Sambandam | Velappan, Kandavelu

    Physical Chemistry Chemical Physics, Vol. 19 (2017), Iss. 4 P.3125

    https://doi.org/10.1039/C6CP08180K [Citations: 29]

  9. Aggregation of metal-free organic sensitizers on TiO 2 (1 0 1) surface for use in dye-sensitized solar cells: A computational investigation

    Fan, Wen-Jie | Cai, Jing-Wen | Yang, Gui-Juan | Chi, Jian-Wei | Zhou, Dan | Tan, Da-Zhi | Zhang, Rui-Qin

    Computational and Theoretical Chemistry, Vol. 1093 (2016), Iss. P.1

    https://doi.org/10.1016/j.comptc.2016.08.006 [Citations: 9]

  10. DFT and TD-DFT optoelectronic study on hybrid alizarin-carbazol based dyes incorporated on titanium dioxide (TiO2) for dye sensitized solar cell application

    Ahmadi, Yavar | Teymourinia, Hakimeh | Hosseininezhad, Seyedmohammad | Ramazani, Ali

    Inorganic Chemistry Communications, Vol. 162 (2024), Iss. P.112153

    https://doi.org/10.1016/j.inoche.2024.112153 [Citations: 5]

  11. An approximate procedure for profiling dye molecules with potentials as sensitizers in solar cell application: A DFT/TD-DFT approach

    Sanusi, Kayode | Fatomi, Nafisat O. | Borisade, Adegoke O. | Yilmaz, Yusuf | Ceylan, Ümit | Fashina, Adedayo

    Chemical Physics Letters, Vol. 723 (2019), Iss. P.111

    https://doi.org/10.1016/j.cplett.2019.03.028 [Citations: 14]

  12. Theoretical investigation of the effect of changing the auxiliary acceptor on the performance of organic D-A'-A dyes used as sensitizers in DSSCs

    Bouzineb, Yassir | Fitri, Asmae | Benjelloun, Adil Touimi | Benzakour, Mohammed | Mcharfi, Mohammed | Bouachrine, Mohammed

    Journal of Molecular Modeling, Vol. 29 (2023), Iss. 12

    https://doi.org/10.1007/s00894-023-05766-3 [Citations: 6]

  13. Comparative analysis of phenothiazine and phenoxazine sensitizers for dye-sensitized solar cells

    He, Jingwen | Pei, Hairui | Li, Heping | Zhang, Shufen | Zhang, Shuhua | Tan, Haijun | Hu, Zhenguang

    Synthetic Metals, Vol. 247 (2019), Iss. P.228

    https://doi.org/10.1016/j.synthmet.2018.12.006 [Citations: 16]

  14. Computational study of interfacial charge transfer complexes of 2-anthroic acid adsorbed on a titania nanocluster for direct injection solar cells

    Manzhos, Sergei | Kotsis, Konstantinos

    Chemical Physics Letters, Vol. 660 (2016), Iss. P.69

    https://doi.org/10.1016/j.cplett.2016.08.005 [Citations: 22]

  15. Theoretical investigation of the nitrogen-heterocyclic as π-linker in diphenylthienylamine-based dyes adsorbed on TiO2 nanotubes for DSSCs applications

    Al-Qurashi, Ohoud S. | Wazzan, Nuha

    Molecular Physics, Vol. 119 (2021), Iss. 11 P.e1919772

    https://doi.org/10.1080/00268976.2021.1919772 [Citations: 2]

  16. Theoretical study of benzene/thiophene based photosensitizers for dye sensitized solar cells (DSSCs)

    Mehmood, Umer | Hussein, Ibnelwaleed A. | Daud, Muhammad | Ahmed, Shakeel | Harrabi, Khalil

    Dyes and Pigments, Vol. 118 (2015), Iss. P.152

    https://doi.org/10.1016/j.dyepig.2015.03.003 [Citations: 57]

  17. Synthesis, characterization and theoretical studies of the photovoltaic properties of novel bifunctional reactive disperse dyes based on aminothiazole derivatives

    Odey, Joseph O. | Ubana, Emmanuel I. | Eko, Ishegbe J. | Jones, Okama O.

    Journal of Molecular Structure, Vol. 1269 (2022), Iss. P.133749

    https://doi.org/10.1016/j.molstruc.2022.133749 [Citations: 4]

  18. Highly efficient hole transporting pyrimidine-based dyes for photovoltaic applications: A DFT/TD-DFT study

    Huzaifa, Muhammad | Nur-e-Alam, Mohammad | Ahmed, Aftab | Ul-Haq, Zaheer

    Journal of Physics and Chemistry of Solids, Vol. 195 (2024), Iss. P.112272

    https://doi.org/10.1016/j.jpcs.2024.112272 [Citations: 0]

  19. A DFT/TD-DFT study on the possible replacement of Ru(II) with Fe(II) in phthalocyanine-based dye-sensitized solar cells

    Sanusi, Kayode | Ceylan, Ümit | Yilmaz, Yusuf | George, Reama C.

    Structural Chemistry, Vol. 31 (2020), Iss. 6 P.2301

    https://doi.org/10.1007/s11224-020-01591-z [Citations: 4]

  20. Effects of electron acceptor groups on triphenylamine-based dyes for dye-sensitized solar cells: Theoretical investigation

    Slimi, Ahmed | Hachi, Mohamed | Fitri, Asmae | Benjelloun, Adil Touimi | Elkhattabi, Souad | Benzakour, Mohammed | Mcharfi, Mohammed | Khenfouch, Mohammed | Zorkani, Izeddine | Bouachrine, Mohammed

    Journal of Photochemistry and Photobiology A: Chemistry, Vol. 398 (2020), Iss. P.112572

    https://doi.org/10.1016/j.jphotochem.2020.112572 [Citations: 49]

  21. A DFT/TDDFT investigation on the efficiency of novel dyes with ortho-fluorophenyl units (A1) and incorporating benzotriazole/benzothiadiazole/phthalimide units (A2) as organic photosensitizers with D–A2–π–A1 configuration for solar cell applications

    Wazzan, Nuha A.

    Journal of Computational Electronics, Vol. 18 (2019), Iss. 2 P.375

    https://doi.org/10.1007/s10825-019-01308-4 [Citations: 54]

  22. Phenoxazine-based organic dyes with different chromophores for dye-sensitized solar cells

    Tan, Haijun | Pan, Chunyue | Wang, Gang | Wu, Yingying | Zhang, Yiping | Zou, Yingping | Yu, Guipeng | Zhang, Min

    Organic Electronics, Vol. 14 (2013), Iss. 11 P.2795

    https://doi.org/10.1016/j.orgel.2013.07.008 [Citations: 70]

  23. DFT, DFTB and TD-DFT theoretical investigations of π-conjugated molecules based on thieno[2,3-b] indole for dye-sensitized solar cell applications

    El Mouhi, Rahma | Slimi, Ahmed | Fitri, Asmae | Benjelloun, Adil Touimi | ElKhattabi, Souad | Benzakour, Mohammed | Mcharfi, Mohammed | Kurban, Mustafa

    Physica B: Condensed Matter, Vol. 636 (2022), Iss. P.413850

    https://doi.org/10.1016/j.physb.2022.413850 [Citations: 26]

  24. Experimental and theoretical studies of the electrochemical properties of mono azo dyes derived from 2-nitroso-1- naphthol, 1-nitroso-2-naphthol, and C.I disperse yellow 56 commercial dye in dye-sensitized solar cell

    Odey, Joseph O. | Louis, Hitler | Agwupuye, John Akwagiobe | Moshood, Yusuff L. | Bisong, Emmanuel A. | Brown, Onyebuenyi Izubundu

    Journal of Molecular Structure, Vol. 1241 (2021), Iss. P.130615

    https://doi.org/10.1016/j.molstruc.2021.130615 [Citations: 19]

  25. Density Functional Theory Study on the Electronic Structures of Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells

    Mehmood, Umer | Hussein, Ibnelwaleed A. | Harrabi, Khalil | Ahmed, Shakeel

    Advances in Materials Science and Engineering, Vol. 2015 (2015), Iss. P.1

    https://doi.org/10.1155/2015/286730 [Citations: 11]

  26. DFT/TDDFT Investigation of the Effect of Electron Acceptor Groups on Photovoltaic Performance Using Phenothiazine‐Based D‐Ai‐π‐A Dyes for DSSC Applications

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    ChemistrySelect, Vol. 9 (2024), Iss. 36

    https://doi.org/10.1002/slct.202403042 [Citations: 0]

  27. Electronic and optical properties’ tuning of phenoxazine-based D-A2-π-A1 organic dyes for dye-sensitized solar cells. DFT/TDDFT investigations

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    https://doi.org/10.1016/j.heliyon.2021.e06827 [Citations: 32]

  28. Theoretical Investigation by Dft and Tddft the Extension Ofπ-Conjugation of Novel Carbazole-Based Donor Materials for Bulk Heterojunction Organic Solar Cell Applications

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    SSRN Electronic Journal , Vol. (2022), Iss.

    https://doi.org/10.2139/ssrn.4144340 [Citations: 0]

  29. Heteroaromatic rings as linkers for quercetin-based dye-sensitized solar cell applications: a TDDFT investigation

    Megala, M. | Rajkumar, Beulah J. M.

    Journal of Computational Electronics, Vol. 18 (2019), Iss. 4 P.1128

    https://doi.org/10.1007/s10825-019-01398-0 [Citations: 4]

  30. Novel diyne-bridged dyes for efficient dye-sensitized solar cells

    Fang, Jing-Kun | Sun, Tengxiao | Tian, Yi | Zhang, Yingjun | Jin, Chuanfei | Xu, Zhimin | Fang, Yu | Hu, Xiangyu | Wang, Haobin

    Materials Chemistry and Physics, Vol. 195 (2017), Iss. P.1

    https://doi.org/10.1016/j.matchemphys.2017.03.047 [Citations: 18]

  31. Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

    Sadiq, Sonia | Khera, Rasheed Ahmad | Tawfeek, Ahmed M. | Ibrahim, Mahmoud A. A. | Abbas, Faheem | Ali, Sajjad | Mahal, Ahmed | Meitao, Duan | Waqas, Muhammad

    Journal of Physical Organic Chemistry, Vol. 37 (2024), Iss. 6

    https://doi.org/10.1002/poc.4607 [Citations: 8]

  32. Study of photosensitizer dyes for high-performance dye-sensitized solar cells application: A computational investigation

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    Chemical Physics Impact, Vol. 9 (2024), Iss. P.100719

    https://doi.org/10.1016/j.chphi.2024.100719 [Citations: 0]

  33. Electron injection in anthocyanidin and betalain dyes for dye-sensitized solar cells: a DFT approach

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    Journal of Computational Electronics, Vol. 18 (2019), Iss. 2 P.396

    https://doi.org/10.1007/s10825-019-01331-5 [Citations: 15]

  34. Recent theoretical progress in the organic/metal-organic sensitizers as the free dyes, dye/TiO2 and dye/electrolyte systems; Structural modifications and solvent effects on their performance

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    Renewable and Sustainable Energy Reviews, Vol. 94 (2018), Iss. P.609

    https://doi.org/10.1016/j.rser.2018.06.054 [Citations: 30]

  35. Theoretical investigation on π-spacer effect of the D–π–A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study

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    Journal of Molecular Modeling, Vol. 25 (2019), Iss. 4

    https://doi.org/10.1007/s00894-019-3963-1 [Citations: 29]

  36. Theoretical investigation of the influence of π-spacer on photovoltaic performances in carbazole-based dyes for dye-sensitized solar cells applications

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    https://doi.org/10.1016/j.jphotochem.2022.113870 [Citations: 39]

  37. Molecular design of vinyl-functionalized quercetin dyes with different acceptors for dye-sensitized solar cells: theoretical investigation

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    https://doi.org/10.1007/s10825-018-1195-8 [Citations: 6]
  38. Solvents, Ionic Liquids and Solvent Effects

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    2020

    https://doi.org/10.5772/intechopen.87151 [Citations: 3]

  39. First Principles Study of Dendritic Carbazole Photosensitizer Dyes Modified with Different Conjugation Structures

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    https://doi.org/10.1002/slct.201803575 [Citations: 5]

  40. DFT and TD-DFT study of novel triphenylamine based organic dyes for dye-sensitized solar cells

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    2020 5th International Conference on Renewable Energies for Developing Countries (REDEC), (2020), P.1

    https://doi.org/10.1109/REDEC49234.2020.9163607 [Citations: 2]

  41. Theoretical modifications of the molecular structure of Aurantinidin and Betanidin dyes to improve their efficiency as dye-sensitized solar cells

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    https://doi.org/10.1007/s10825-020-01485-7 [Citations: 7]

  42. Triphenylamine-based D-A-π-A dyes for DSSC applications: Theoretical study on the impact of auxiliary acceptor groups and π-bridges on photovoltaic performance using DFT and TD-DFT calculations

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    https://doi.org/10.1016/j.jphotochem.2024.116152 [Citations: 0]

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    Journal of Computational Electronics, Vol. 17 (2018), Iss. 3 P.1143

    https://doi.org/10.1007/s10825-018-1189-6 [Citations: 15]

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    SSRN Electronic Journal , Vol. (2021), Iss.

    https://doi.org/10.2139/ssrn.3994528 [Citations: 0]

  45. The effect of different π-bridge configuration on bi-anchored triphenylamine and phenyl modified triphenylamine based dyes for dye sensitized solar cell (DSSC) application: A theoretical approach

    Pounraj, P. | Mohankumar, V. | Pandian, M. Senthil | Ramasamy, P.

    Journal of Molecular Graphics and Modelling, Vol. 79 (2018), Iss. P.235

    https://doi.org/10.1016/j.jmgm.2017.12.004 [Citations: 28]
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    2023

    https://doi.org/10.5772/intechopen.108158 [Citations: 1]