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Hole transport materials (HTMs), especially dopant-free hole transport materials, are getting attention in enhancing the power conversion efficiencies and stabilities of organic solar cells (OSCs). Herein, we have designed efficient dopant-free HTMs (DM1–DM5) from an outstanding synthetic DFM molecule (having 20.6% PCE). Photo-physical, photovoltaic, optoelectronic and structural-property relationship of newly designed molecules are extensively studied and compared with DFM (R). Density functional theory (DFT) and time-dependent-density functional theory (TD-DFT) have been employed to investigate the alignment of frontier molecular orbitals (FMOs), optical properties, density of states along with transition density matrix, binding and excitation energy, reorganizational energies and for open-circuit voltages of all newly designed molecules. Red-shifting in absorption spectrum offers high power conversion efficiencies, and our tailored molecules exhibit red-shifting in absorption spectrum (λmax = 391–429 nm) as compared to R (λmax = 396 nm). In addition, our all designed molecules expressed better hole transport ability (λh = 0.0056–0.0089 eV) as compared to R (λh = 0.0101 eV). Similarly, DM1–DM5 disclosed narrow HOMO–LUMO energy gap which causes maximum charge transfer from excited HOMO to excited LUMO. The theoretical study of DM3/PC61BM and DM3/Y6 complexes is also performed in order to understand the shifting of charge between donor and acceptor molecules. Results of all analysis clearly show the efficient designing of dopant-free (DM1–DM5) molecules and their possible potential to fabricate a high performance and stable organic solar cells devices. Therefore, the theoretical proposed molecules are recommended to experimentalists for future highly efficient organic solar cells. [ABSTRACT FROM AUTHOR]