Abstract
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.
Graphical Abstract: The working sequence of this research work has been summarized in the figure. It shows that bandgap, maximum absorption, MEP, and other factors that influence the efficiency of OSCs, are studied in this work with TDM and DOS analysis of all the molecules in order to verify the interpretations. Molecules under investigation were also blended with a donor PTB7-Th in order to find the open circuit voltage and fill factor theoretically. All the findings show that the proposed molecules have great potential to be used as proficient OSCs in future. [Display omitted]
•Five new molecules of A-π-D-π-A configuration were designed for improving the optoelectronic properties.•Newly designed molecules have small bandgap, less excitation and binding energies.•Designed molecules show improved light harvesting efficiency, electron mobility and electronic cloud dispersion.•All the newly proposed molecules have great potential to perform better as improved and efficient organic solar cells.