Theoretical, structural, and electronic analyses of pyridin-based dyes for dye-sensitized solar cells applications

• Published in: Journal of molecular modeling 2024-07, Vol.30 (7), p.206, Article 206
• Main Authors: Dhivya, K. S., Senthilkumar, C., Karthika, K., Srinivasan, P.
• Format: Article
• Language: English
• Subjects: Characterization and Evaluation of Materials; Charge transfer; Chemistry; Chemistry and Materials Science; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Density functional theory; Dihedral angle; Dye-sensitized solar cells; Dyes; Energy gap; Molecular Medicine; Molecular orbitals; Original Paper; Theoretical and Computational Chemistry; Time dependence
• ISSN: 1610-2940; 0948-5023; 0948-5023
• DOI: 10.1007/s00894-024-06002-2

Context The new series of donor-π-acceptor dyes have been designed using pyridine derivatives as a donor group and thienothiophene as a π-spacer group, which were linked via 10 acceptor groups. The highest occupied molecular orbital energies range from − 6.177 to − 5.786 eV, whereas the lowest unoccupied molecular orbital energies range from − 2.181 to − 3.664 eV. A6 dye has smaller energy gap, lower hardness, higher electrophilicity index, and good photovoltaic performance than other sensitizers. The lowest dihedral angle is observed in A1, A2, A6, A7, and A8 which are appropriate for intramolecular charge transfer between the molecules. The A8 has higher light harvesting efficiency, which increases the photovoltaic efficiency of the designed dye. The A6, A7, and A8 dyes spend less time in the excited state, which means they emit photons more efficiently than other dyes. The interaction between donor to π-spacer (red line) parts of the dyes has the bonding interaction (positive), and π-spacer to acceptor (blue line) parts of the dyes have the bonding and antibonding (negative) behaviours. The dyes A5 and A9 have 305.79 and 357.71 times higher β 0 values than urea (0.781 × 10 −30 esu) molecules. The spectral properties of the A6 dye strongly affect the structural modification. Methods The density functional theory (DFT) and time-dependent DFT (TD-DFT) approach B3LYP/6-311G (d,p) basic set were used to optimize the designed dyes. All the calculations are performed using Gauss view 6.0 and Gaussian 09 software. The density of state spectrum is plotted using Gauss sum 2.6.