Coumarin-based D–π–A dyes for efficient DSSCs: DFT and TD-DFT study of the π-spacers influence on photovoltaic properties

Metal‐free Organic Dyes Featuring an Azobenzene Bridge for Photochromic Dye‐Sensitized Solar Cells

“…Recently, metal‐free organic dyes featuring a donor (D)‐π conjugation bridge (π)‐acceptor (A) structure have been intensively investigated both theoretically and experimentally, in the context of their synthetic protocols, bespoke structural modifications, and nature‐friendly processes [7–13] . Various π‐bridges, including alkyne, aromatic, or heteroaromatic residues, have been considered to control the dyes′ intramolecular charge transfer (ICT) properties and tune their optical properties [14–19] . However, these molecules are not responsive to changes in external stimuli, such as light and heat.…”

New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations

“…The chemical potential (m), electronegativity (c), and chemical hardness (h) of the proposed molecules were obtained from eqn ( 11)-( 13) using the B3LYP method with the 631G** basis set, and the ndings are tabulated in Table 2. According to the data in Table 2, the TiO 2 compound had the lowest chemical potential (−4.66 eV) 111 compared with the potential chemical values calculated for the proposed molecules D1-D5. This suggests the electron transfer from the dyes as electron donors to the TiO 2 semiconductors as electron acceptors would be relatively straightforward.…”

Kajian Teoritik Efek Pelarut pada Coumarin untuk Aplikasi Dye Sel Surya

“…Beberapa pigmen organik alami yang ada pada tumbuhan dapat digunakan sebagai dye sensitizer di piranti DSSC adalah coumarin, merocyanine, cyanine, indoline, hemicyanine, triphenylamin, dialkylaniline, phenothiazine, tetrahydroquinoline, dan carbazole yang memiliki kemampuan mengkonversi energi matahari menjadi listrik dengan efisiensi sebesar 5% − 9% pada panel surya DSSC [13][14][15]. Molekular coumarin merupakan senyawa organik yang dapat di ekstrak dari beberapa tanaman seperti Melilotus oficinalis, L, Leguminosae [16], banyak dikaji dikembangkan sebagai dye alami di piranti DSSC [15,[17][18][19]. Sifat elektronik dan optik pewarna berbasis coumarin menjadikannya salah satu sensitisizer organik yang paling menjanjikan, modifikasi molekular Coumarin juga telah dikaji secara sistematis oleh Hara and Arakawa [15].…”