Newly designed triazatruxene-based dye-sensitized solar cells containing different benzothiazine π-linkers: Geometric, optoelectronic, charge transfer properties, and cyanoacrylic acid versus benzoic acid

• Published in: Computational and theoretical chemistry 2023-06, Vol.1224, p.114127, Article 114127
• Main Authors: Abdelaaziz, Alioui, Bouzzine, Si Mohamed, Hamidi, Mohamed, El-Shishtawy, Reda M.
• Format: Article
• Language: English
• Subjects: Charge transfer electronic properties; DFT; TDDFT; Triazatruxene
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2023.114127

[Display omitted] •Newly designed triazatruxene dye-sensitized solar cells are presented.•Different benzodiazine π-linkers as auxiliary acceptors were efficiently studied.•The studied dyes revealed significant light capture in the visible region.•The overall data suggest that these dyes are suitable photosensitizers for DSSCs. In this work, six new organic (D–π–A) dyes based on triazatruxene have been designed by modifying the π- linkers groups and the anchor unit of the reference dye R. Their structural, electronic, frontier molecular orbital, chemical reactivity, and photovoltaic have been studied using DFT (density functional theory) at B3LYP/6-31G (d,p). Furthermore, the TD-DFT (time-dependent DFT) at TD-BHandH/6-31G (d,p) level method was chosen to calculate the optical characteristics of the investigated dyes in the solvent CH2Cl2. Molecular properties such as geometric parameters, optoelectronic properties, frontier molecular orbitals, natural bonding orbitals, the partial density of states analysis, electrostatic surface potential, absorption spectra, and electron accepting and donating parameters were assessed to predict proper candidates for the DSSC device. The studied dyes not only show significant λmax in the range of 500–650 nm, with a band gap in the range of 1.64–1.98 eV, lower λtot, but also high light capture efficiency and significant intramolecular charge transfer properties compared to the reference dye (R). Notably, dyes with C(CH3)2 and Si(CH3)2 exhibit the best performance among the designed dyes.