Herein, we theoretically designed and characterized eight new thienonaphthalimides-based non-fullerene acceptor (NFA) materials (MT1–MT8) derived from 1ad molecule for organic solar cells (OSCs) devices. In this study, density functional theory (DFT) and time-dependent density functional theory were used to perform theoretical characters of all molecules. All computational analysis were successfully done at mPW1PW91/6-31g(d,p) DFT level. Compared with R (3.25 eV), MT4 showed better planarity and narrower band gap of 2.470 eV. A relatively lower excitation energy (2.039 eV) and binding energy (0.431 eV) were also found in MT4. Meanwhile, molecular electrostatic potential, transition density matrix and hole-electron analyses proved that MT4 had better photovoltaic and photophysical properties than R. We also designed J52-Cl:MT4 blend compound to study the charge transfer behavior at the interface which shown successful shift of electrons from donor to acceptor. Therefore, our newly designed molecules have the potential of being good NFAs for efficient OSC devices.
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