Axial Modified Derivatives of Subphthalocyanine for Small Molecule based Organic Solar Cells

Abstract

Four new molecules namely BsubPcM1, BsubPcM2, BsubPcM3 and BsubPcM4, are designed by subs tu ng different electron withdrawing groups as acceptor groups at boron atom (axial subs tu on) of subphthalocyanine i.e., cyanide 1,2,3,4,, 2-methylisoindoline-1,3-dione (BsubPcM3) and 1-methyl-4-(prop-1-yn-yl) benzene (BsubPcM4). Photovoltaic parameters are es mated through DFT by employing selec ve method B3LYP. Fron er molecular orbitals, Density of states, Optoelectronic studies, and transi on density matrix calcula ons are employed to characterize the chemical reac vity, charge mobility, open circuit voltage and maximum absorp on of all designed molecules. The reorganiza on energy calcula ons proposed that the electron mobility for BsubPcM1 (0.0093), BsubPcM2 (0.0077), and BsubPcM4 (0.0095) is smaller than BsubPc-Cl (0.0097). Furthermore, BsubPcM1 and BsubPcM4 carry the least value of hole reorganiza on energy (0.0042) and (0.0039) respec vely which is less than the Parent molecule BsubPc-Cl (0.0044) that symbolize the magnified hole transfer. Amongst all, BsubPcM3 has maximumr wavelength of absorp on (577.9 nm) with minimum bandgap (2.46 eV). The results show that axial modifica on of Boron Subphthalocyanine Chloride molecule is a promising pathway for the development of modified efficient D-A type materials for photovoltaic applica ons.