Impact of end-capped modification of MO-IDT based non-fullerene small molecule acceptors to improve the photovoltaic properties of organic solar cells

Density functional theory, along with its time dependent computational approach were employed in order to fine tune the photovoltaic attributes along with the efficiency of the MO-IDIC-2F molecule. Thus, five new molecules were designed by substitution of the different notable acceptor fragments in the MO-IDIC-2F molecule, along with the addition of the "[1, 2, 5] thiadiazolo[3,4-d] pyridazine" spacer moieties between donor core and newly substituted acceptor groups. In this research work, various photovoltaic properties, which could affect the efficiency of an organic chromophores, such as bandgap, oscillator strength, dipole moment, binding energy, light-harvesting efficiency, etc. were studied. All the newly proposed molecules demonstrated significantly improved outcomes in comparison to that of the reference molecule, in their absorption spectrum, excitation, as well as binding energy values, etc. In order to confirm the results of optoelectronic properties, density of states, transition density matrix, and electrostatic potential analyses of molecules were also performed, which supported our computational findings. All of the results confirmed the high potential of all the newly proposed molecules for the development of improved OSCs.