Effects of adding cyanovinyl moiety on the photovoltaic DSSCs phosphonic acid based cells

Optimizing photovoltaic performance of squaraine derivative dyes: a DFT study on different anchoring groups

“…58,59 Additionally, for comparison, ωB97XD and M062X functionals were considered, as they provide highly accurate electronic excitation energies. 60–65 The results obtained yielding very similar absorption spectra. Solvation effects were included using the solvation model based on density, SMD.…”

Predicting the dye-sensitized solar cell performance of novel linear carbon chain-based dyes: insights from DFT simulations

“…58 A DFT study conducted by Fadili et al demonstrated that the addition of a cyano moiety in proximity to the phosphonic acid anchor group enhanced both the absorption properties and the nonlinear optical (NLO) properties of the compound, while also reducing the energy gap. 59 The same research group investigated the impact of auxiliary acceptor groups incorporated into the central region of the dye-sensitizer structure, while maintaining a cyanophosphonic moiety as the anchor. This modification resulted in a broader optical absorption spectrum and exhibited favorable NLO properties.…”

The Impact of TPA Auxiliary Donor and the π-Linkers on the Performance of Newly Designed Dye-Sensitized Solar Cells: Computational Investigation

“…All calculations were carried out using the Gaussian 09 program package [ 32 ]. According to our previous study [ 33 , 34 ], in which the efficiency and robustness of various hybrid and meta-hybrid functional, such as B3LYP [ 35 , 36 ] and BHandH [ 37 ], are used in conjunction with their basis-set 6-31G(d,p) for non-metal atoms and LANL2DZ for Ti atoms [ 38 , 39 , 40 ] for simulating the geometrical and electronic properties and absorption spectra. The BHandH [ 37 ] optimizes the ground state geometry without any symmetry constraint, while the functional BHandH (which includes a fraction of 50% HF exchange) is used to record the UV-vis absorption spectra using a Poples large basis-set 6-31G(d,p) for the soft atoms (H, C, N, O, S) and effective core potential LANL2DZ basis set for titanium atoms [ 41 ].…”