D-π-A manufactured organic dye molecules with different spacers for highly efficient reliable DSSCs via computational analysis

• Published in: Molecular simulation 2022-05, Vol.48 (7), p.584-593
• Main Authors: Govindarasu, R., Subramanian, M. K., Arunkumar, A., Anbarasan, P. M., Shkir, Mohd
• Format: Article
• Language: English
• Subjects: Acrylic acid; Circuits; Conduction bands; D-π-A structure; Density functional theory; DFT and TD-DFT calculations; Dipole moments; Dye-sensitized solar cells; Dyes; Electrolytic cells; Electrons; Excitons; HOMOs-LUMOs energies; Mathematical analysis; Molecular orbitals; Titanium dioxide; UV-Vis spectra; ωB97XD functional
• ISSN: 0892-7022; 1029-0435
• DOI: 10.1080/08927022.2022.2037585

Based on (E)-2-cyano-3-(5-(2-(4-(dimethylamino)phenyl)ethynyl)thiophene-2-yl)acrylic acid (CSD-01) dye, newly designed isolated organic (CSDS1-CBDS7) molecules were investigated for dye-sensitised solar cells (DSSCs) application using the density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. The electronic and optimised geometry of the CSDS1-CSDS7 derivatives were contained in the electron-donor (D), π-linker (π) and electron-acceptor (A) groups to form a D-π-A structure. Different hybrid functionals were used to get a maximum value of optical absorption UV-Vis peak in CSD-01 dye. Accordingly, a ωB97XD was sensibly found by calculating the UV-Vis in CSD-01. Further, UV-Vis spectra were used to design newly efficient sensitisers by the TD-DFT-ωB97XD-6-31G(d) theory. The CSDS1-CSDS7 dyes were implemented on the driving force of the electron injection ( ), dye regeneration ( ), dipole moment ( ), light-harvesting efficiency, theoretical open-circuit photovoltage ( ), excited-state lifetime (τ), the density of state, the exciton binding energy ( ) and molecular electrostatic potential. The highest occupied molecular orbitals below the redox electrolyte and lowest unoccupied molecular orbitals above the conduction band edge of the TiO 2 surface were successfully identified. Finally, the newly CSDS5 and CSDS6 structured sensitisers were offered theoretical tools for highly efficient organic photosensitisers for further research.