The Effect of Donor Group Rigidification on the Electronic and Optical Properties of Arylamine-Based Metal-Free Dyes for Dye-Sensitized Solar Cells: A Computational Study.

摘要: One of the most significant aspects in development dye-sensitized solar cells is exploration and design high-efficiency low-cost dyes. This paper reports theoretical various triphenylamine analogues, wherein central nitrogen moiety establishes an sp2-hybridization, which endows a participation charge-transfer properties. Density functional theory (DFT) time-dependent DFT methodologies were utilized to investigate geometry, electronic structure, photochemical properties, electrochemical properties these Different exchange–correlation functionals initially evaluated establish proper methodology for calculating excited-state energy reference dye, known as DIA3. Consequently, TD-LC-ωPBE with damping parameter 0.175 Bohr–1 best correlates experimental value. Four new dyes, namely, Dhk1, Dhk2, Dhk3, Dhk4, designed by modifying rigidity donor moiety. According results, alterin...