Starting with Coumarin-6 dye, two novel D-π-A organic dyes C6X and C6N have been designed by attaching carboxylic acid and cyanoacrylic acid groups as anchoring groups to Coumarn-6 dye, respectively, to understand their potential use in dye-sensitized solar cells (DSSCs). The electronic structure and photophysical and photovoltaic properties of the novel designed dyes were studied using density functional theory DFT and time-dependent density functional theory TD-DFT with the Becke3-Parameter-Lee–Yang–Parr (B3LYP) functional and the 6-31G (d, p) basis set. Optimized structure and electronic properties (highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital (ELUMO), and energy difference (Eg) between HOMO and LUMO) were calculated showing that C6N has the smallest band gap with the larger absorption region. Density of states (DOS), molecular electrostatic potential (MEP), natural bond orbital (NBO) analysis, non-linear optical (NLO) properties, UV–vis spectra, as well as some crucial parameters affecting the photovoltaic performance of DSSCs, such as light-harvesting efficiency (LHE), electron injection driving force (ΔGinject), dye regeneration driving force(ΔGreg), and the excited state life time(τe), were calculated to study the effect of the anchoring group on the DSSC performance. Additionally, the adsorption of C6X and C6N dyes on the TiO2 anatase (101) surface and the mechanism of electron injection were also investigated using a dye–(TiO2)9 cluster model using TD-B3LYP calculation. The calculated adsorption energies of the dyes suggest a strong adsorption of dyes to a TiO2 surface. The results show that C6N may be theoretically a good candidate as sensitizer of DSSC application.
In the current work, the structural and optical properties of thermally evaporated 3-(2-Benzothiazolyl)-7-(diethylamino) coumarin [Coumarin 6 (C6)] thin films on a pre-cleaned quartz substrate were studied as a function of the annealing temperature. The influence of annealing on the structural, morphological, and molecular structures was investigated by x-ray diffraction (XRD), atomic force microscopy (AFM), and Fourier transform infrared (FTIR) spectroscopy, respectively. The XRD and AFM results confirmed that the as-deposited and annealed films have nanostructural features (30.96–45.34 nm). Also, the increase in roughness of the C6 thin film surface resulted from particle agglomeration and coalescence. Optical constants of C6 thin films were derived from the transmittance T(λ) and reflectance, R(λ) measurements in the spectral range of 200–2500 nm. Analysis of the optical absorption coefficient data indicates that the type of electronic transition in these films is an indirect allowed transition. The estimated optical band gap was decreased from 2.12 eV to 2.01 eV as the annealing temperature was increased. Dispersion and dielectric parameters were determined as functions of the annealing temperature. Lastly, nonlinear optical parameters such as the third-order nonlinear susceptibility, χ(3) and nonlinear refractive index, n(2) were estimated and influenced by annealing temperature. The optical properties of C6 thin films were showed that C6 thin films would be used in a wide range of photonic applications
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