Effects of the coupling between electrode and GQD-anthoxanthin nanocomposites for dye-sensitized solar cell: DFT and TD-DFT investigations

• Published in: Journal of photochemistry and photobiology. A, Chemistry. Vol. 407; p. 113080
• Main Authors: Gao, Feng, Yang, Chuan-Lu, Jiang, Gang
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 15.02.2021
• Subjects: Intramolecular electron transfer; Nanocomposites; Optical absorption; Photoelectric conversion; Photosensitizer; Intramolecular electron transfer; Nanocomposites; Photoelectric conversion; Photosensitizer; Optical absorption
• ISSN: 1010-6030; 1873-2666
• DOI: 10.1016/j.jphotochem.2020.113080

[Display omitted] •GQD-A and GQD-B are identified as the favorable candidate sensitizers of DSSC.•TiO2 electrode can impact on the spatial charge separation of GQD-A and GQD-B.•TiO2 electrode can enhance absorptions of GQD-A and GQD-B in visible light region.•Electronic, optical and optoelectronic properties of the candidates are analyzed. The photosensitizer is the key factor in dye-sensitized solar cells (DSSC). The design and selection of dyes photosensitizer with excellent photoelectric conversion efficiency properties are an effective way of improving the functioning of DSSC. The feasibility of the hybrid nanocomposites of graphene quantum dot (GQD) and a series of anthoxanthin dyes as the efficient photosensitizer is investigated by employing the first-principles density functional theory (DFT) and the time-dependent DFT(TDDFT). The electronic properties, absorption spectra, photoelectric conversion, and intramolecular electron transfer of the GQD-anthoxanthin nanocomposites are calculated and analyzed. The effect of the coupling between nanocomposites and the TiO2 electrode is examined to evaluate the performance of the nanocomposites. The results demonstrate the better overall performance is attributed to GQD-A and GQD-B nanocomposites because they have good charge separation state, suitable energy levels, red-shift, and absorption enhancement in the visible light range, high light-capture efficiency, and larger driving force. These findings are helpful for designing and screening novel nanocomposite photosensitizers for DSSC.