Design of the opto-electronic characteristics of organo-solar cells using the small molecules based on Ullazine

In the current research, thiophene bridged acceptor moieties are used to replace the acceptor group of the model molecule, resulting in six unique small donor molecules (labeled UAR, UA1, UA2, UA3, UA4, UA5, UA6). For our computational experiments, we have relied on the B3LYP/6-31G (d,p) model. The UA6 had the largest λ_max because it contained nitrogen, sulfur, carbonyl, and cyano containing acceptor moiety. The electron mobility of UA1 was the greatest and the hole mobility of UA4 was the highest among the molecules studied. Due to its high energy highest occupied molecular energy level (HOMO) (-4.61 eV), UA4 displayed the lowest ionization potential IP (5.71 eV) of all the synthetic compounds we tested. It has been demonstrated that the thiophene bridge and the end-capped acceptor alteration are successful in allowing the development of photovoltaic materials with exceptionally attractive optoelectronic characteristics. Future viable organic solar cells are predicted to be made using all presently planned contributions from elite donors.