The covalent attachment of photosensitizing dyes to TiO2 using silane coupling agents (SCAs) is a promising strategy for enhancing the photocatalytic activity of TiO2-based photocatalysts and the photovoltaic conversion of dye-sensitized solar cells (DSSCs). This approach can control the geometry and orientation of the photosensitizing dye on the TiO2 surface. In this study, a density functional theory (DFT) and time-dependent DFT (TD-DFT) investigation was carried out on cresyl violet (CV) covalently attached to SCAs with a terminal oxirane group (OTES–Cn) to reveal the influence of OTES–Cn on the geometry of the photosensitizing dyes. The potential of CV covalently attached to OTES–Cn (CV–OTES–Cn) to act as a photosensitizing dye was also analyzed. The hydroxyl group formed by the epoxy-opening reaction between CV and OTES–Cn strongly influenced the geometry of CV–OTES–Cn, which was attributed to a CH–O interaction. Additionally, TD-DFT, frontier molecular orbital and molecular electrostatic potential calculations revealed that CV–OTES–Cn has excellent optical properties and electron injection ability. In particular, the characteristics of the unbent conformation of CV–OTES–Cn are expected to contribute significantly to the photocurrent in TiO2-based photocatalysts and DSSCs. These findings enhance the understanding of the covalent attachment strategy using SCAs and contribute to improving TiO2-based photocatalysts and DSSCs.
We report the fabrication and characterization of a dye-sensitized solar cell containing a carboxymethyl-β-cyclodextrin sodium salt (CM-β-CD) layer and a noncarboxylated dye compound (tris(2,2′-bipyridyl)ruthenium(II)dichloride hexahydrate (Ru-dye)). The values of the incident photon-to-current conversion efficiency (IPCE) of the Ru-dye/CM-β-CD-containing device measured under 450 and 490 nm light irradiation were, respectively, 2.35% and 3.33%. The IPCE was due to the absorption of Ru-dye in ethanol solution. In contrast, the IPCE of the device that was prepared without the CM-β-CD layer measured under 450 nm irradiation was approximately three times smaller. Accordingly, the current findings demonstrate the application of a noncarboxylated dye compound in DSSCs incorporating a CM-β-CD layer.
Luminescence from solids such as crystals and aggregates is of growing academic and industrial interest. In this study, we report decomposition of the unpolarized uorescence spectrum of uniaxially oriented 1,3,5-triphenylbenzene (TPB) microcrystals into four polarized spectra measured with polarizer (V: vertical and H: horizontal) and analyser (V: vertical and H: horizontal), where V and H indicate perpendicular and parallel to the layer of TPB molecules in the crystal, respectively. Resolved spectra were interpreted in terms of the molecular and excimer like (J-and H-dimer) emissions. The origin of the excimer like emissions was discussed in relation to the molecular packing in the crystal. It was shown that polarized crystal uorescence can provide insight into the excitation/emission process in the crystal.Although preliminary, this study demonstrates the potential of polarized uorescence to elucidate the luminescent mechanism.
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