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TD-DFT investigations on structural modification in Carbazole based organic Photosensitizers to improve electron injection in DSSC
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  • Abdul Majid,
  • Maryam Sana,
  • Salah Khan,
  • Zeyad Almutairi,
  • Naeem Ahmad
Abdul Majid
University of Gujrat
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Maryam Sana
University of Gujrat
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Salah Khan
King Saud University
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Zeyad Almutairi
King Saud University
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Naeem Ahmad
International Islamic University
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Abstract

Time-dependent density functional theory approach implemented at hybrid-B3LYP, GGA-PBE and DFTB levels of theory was used to model photoinjection in organic-dye/TiO2 quantum-dot to explore the prospects of improvement of DSSC. The photosensitizer used in this study consisted of six carbazole based organic dyes having acceptor as cyanoacrilic acid group and oligothiophene π-bridge spacer. The modifications were made in the dyes by increasing length of the spacer by adding thiophene and oxadiazole rings at different positions of the donor-acceptor bridge. The structural variations appeared to alter the electronic and optical properties of dyes studied via energy levels and excitation spectra. The UV-Vis spectra calculated for all the dyes in solvents exhibited a red shift in spectral peaks with increase in polarity of the solvents. The findings of the study pointed towards photoinjection of indirect nature studied in dye-(TiO2)96 complex for six different dyes. The substitution of oxadiazole ring in center and addition of a thiophene ring at the edge of the spacer produced two dyes which exhibited lowest injection energies of 0.11eV and 0.17 eV along with the regeneration energies of 1.18 eV and 1.12 eV respectively. The dyes reported herein may have promising applications in photoanode for enhancing the performance of DSSC.

Peer review status:ACCEPTED

08 Jan 2020Submitted to International Journal of Quantum Chemistry
08 Jan 2020Submission Checks Completed
08 Jan 2020Assigned to Editor
24 Jan 2020Reviewer(s) Assigned
24 Jan 2020Review(s) Completed, Editorial Evaluation Pending
24 Jan 2020Editorial Decision: Revise Minor
25 Jan 20201st Revision Received
27 Jan 2020Assigned to Editor
27 Jan 2020Submission Checks Completed
31 Jan 2020Reviewer(s) Assigned
21 Mar 2020Review(s) Completed, Editorial Evaluation Pending
24 Mar 2020Editorial Decision: Revise Minor
31 Mar 20202nd Revision Received
01 Apr 2020Submission Checks Completed
01 Apr 2020Assigned to Editor
03 Apr 2020Reviewer(s) Assigned
03 Apr 2020Review(s) Completed, Editorial Evaluation Pending
03 Apr 2020Editorial Decision: Accept