In this research work, a theoretical analysis of the photovoltaic properties of nonfullerene organic solar cells is performed. Four molecules have been designed by incorporating different donor units around the central cyanobenzene based acceptor core through thiophene spacer by mimicking the structure of R. DFT and TD‐DFT have been used to explore the following properties of solar cell material: opto‐electronic properties, reorganization energy, transition density matrix, and open circuit voltage. The designed molecules have side groups triphenylamine (M1), 2‐(5‐(4 [diphenylamino]phenyl) thiophen‐2‐yl) acrylonitrile (M2), 4‐(5‐(ethynylthiophen‐2‐yl)‐N,N‐diphenylaniline (M3), and 4‐(benzo[c][1,2,5]thiadiazol‐4‐yl)‐N,N‐diphenylaniline (M4). Among all the designed molecules, M4 has shown bathochromic shift with λmax 663 nm due to extended conjugation between end‐capped donor units and central electron‐deficient core. Similarly, among all of the designed molecules M4 also shown lower mobility of electron (λe) and hole (λh) which are 0.0047 and 0.0050 eV, respectively, that are also comparable to R. The lower reorganization energy of M4 exhibits the higher transfer of charge among all other designed molecules. Moreover, the open circuit voltage of M4 was 1.56 eV according to that of PC61BM acceptor. Results showed that designed Acceptor‐π spacer‐Donor molecule opened a new pathway for the solar cell material with modified and advanced properties.

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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.