Investigating the Performance of Newly Designed Benzothiophene‐4,8‐Dione‐Based Dyes for Dye‐Sensitized Solar Cells
Abrar U. Hassan,
Yuchuan Li
Abstract:This research analyzes newly designed benzo1,2‐b:4,5‐b'dithiophene‐4,8‐dione‐based electron–hole transport dyes (BDD1‐BDD5), focusing mainly on their electronic and photovoltaic parameters. The calculations are performed using density functional theory with the M‐06X/6‐31G+(d,p) level of theory. Their highest occupied molecular orbital energies (EHOMO) range from −5.46 to −2.58 eV, while their lowest occupied molecular orbital energies (ELUMO) to range from −0.32 to −1.31 eV, with energy gaps (Egaps) of 2.67 t… Show more
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.