Effects of auxiliary electron-withdrawing moieties on the photovoltaic properties of D-π-A’-π-A phosphonic acid-based DSSCs

Charge transfer properties of novel linear carbon chain-based dyes

“…As mentioned earlier, bidentate carboxylate groups have been utilized as anchoring agents due to the stability they offer, as supported by several studies. 66–68 In Table 4 are reported the dipole moment, μ of dye@TiO 2 , in comparison with that of free dyes, and the interaction energies, E int , calculated as: E int = E dye@TiO 2 − ( E dye + E TiO 2 )Calculated Ti–O distances fall within the range of 1.96–2.10 Å, aligning closely with the theoretically reported Ti–O bond lengths (ranging from 2.03 to 2.24 Å) for different dye–TiO 2 clusters. 73 These results are indicative of the favorable interaction between the dyes and the semiconductor surface, as supported by the calculated E int values for dye@(TiO 2 ) 14 .…”

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

“…This choice is supported by previous studies that have demonstrated the bidentate mode as the most stable binding geometry. 57,60,70,71 All the calculations on the dyes@TiO 2 systems were performed using the quantum mechanics-based program CASTEP included in the Material Studio package.…”

“…This choice is supported by previous studies that have demonstrated the bidentate mode as the most stable binding geometry. 57,60,70,71…”

“…This modification resulted in a broader optical absorption spectrum and exhibited favorable NLO properties. 60 A computational study of copper( i ) complexes incorporating phosphonic acid anchor dyes revealed an enhanced LHE and an overall improved photoelectric performance. 61 In a previous computational study, our research focused on examining the photophysical properties of a novel class of organic dyes based on linear carbon chain (LCC) linkers, aiming to explore their potential application in DSSCs.…”

Computational exploration of panchromatic dye-sensitized solar cells with broad visible to near-infrared absorption: a density functional theory study

“…This choice is substantiated by prior studies demonstrating the bidentate mode as the most stable binding geometry. [53][54][55] Computations for the dyes@TiO 2 systems were conducted using the Quantum Espresso simulation package. 56,57 Classical MD simulations were ultimately carried out applying the OPLS all-atom force field parametrization via the Gromacs software package, 58,59 starting from the geometries obtained post-optimization with Quantum Espresso.…”