The impact of anchoring groups on the efficiency of dye-sensitized solar cells: 2-Cyanoacrylic acid vs. ethyl 2-cyanoacrylate

A promising small-sized near-infrared absorbing zwitterionic dye for DSSC and NLO applications: DFT and TD-DFT approaches

“…In the MEP plot, the increase in potential energy is understood through the variation in color change from blue to red, where the blue region signifies the electrophilic and the red area indicates the nucleophilic center. 69,71,72 The generated MEP plots of the ZIDM, ZIMCA, and ZIDCA in gas and DCM are shown in Fig. 3b.…”

“…Also, these parameters tell us about the probable pattern of NLO properties. 69,71,72 The global electrophilicity index ( ω ), established by Parr et al , 73,74 examines the favorable alteration of energy when a chemical system reaches saturation by the addition of electrons. It is defined as a reduction in energy resulting from the movement of electrons in molecules from the HOMO (donor) to the LUMO (acceptor).…”

“…The shorter Ti–O bond length between TiO 2 and zwitterionic oxygen atom supports the most robust interaction through monodentate bond formation. Furthermore, we have calculated the adsorption energies ( E ads ) using the following eqn (14) 66,71,88 E ads = E ads@TiO 2 − ( E dye + E TiO 2 )where, E dye@TiO 2 , E dye , and E TiO 2 are the relative energies of dye@TiO 2 , the dye, and the TiO 2 . As evident from Table 6, the E ads of all dyes lie in the range of −1252.11 to −1252.50 a.u.…”

Exploration of 4-substituted thiophene-based azo dyes for dye-sensitized solar cells and non-linear optical materials: synthesis and an in silico approach

“…51 The frequency results of SR1 to SR9 showed zero imaginary frequencies, proving that all sensitizers had reached their global minimum energy. 52–54 TD-DFT calculations were executed for computing excitation properties with the B3LYP, 55,56 CAM-B3LYP, 57 and ωB97XD 58–60 functionals. Single-point energy calculations were carried out with the same set of functionals and basis set, which were later used to compute the non-linear (NLO) properties of SR1 to SR9 .…”

“…Range-separated hybrid (RSH) functionals are well known for predicting the vertical excitation and NLO properties (computed using coupled perturbed Hartree–Fock, CPHF); hence, CAM-B3LYP and B97XD functionals were also chosen for these computations. 52–54,61 The self-consisting reaction field (SCRF) method 52–54,61 and polarizable continuum model (PCM) were used for computing results in N , N -dimethylformamide (DMF).…”