High electron mobility due to extra π-conjugation in the end-capped units of non-fullerene acceptor molecules: a DFT/TD-DFT-based prediction.

A combination of high open-circuit voltage (Voc) and short-circuit current density (Jsc) typically creates effective organic solar cells (OSCs). To enhance the open-circuit voltage, we have designed three new fullerene-free acceptor molecules with elongated π-conjugation in the end-capped units. Y-series-based newly designed molecules (CPSS-4F, CPSS-4Cl, CPSS-4CN) exhibited a narrow energy bandgap with high electron mobility. Red shift in the absorption spectrum with high intensities is also noted for designed molecules. Low binding and excitation energies of designed molecules favor easy excitation of exciton in the excited state. Further, CPSS-4F, CPSS-4Cl, and CPSS-4CN exhibited better open-circuit voltage with favorable molecular orbitals contributions. Transition density analysis (TDM) was also performed to locate the total transitions in the designed molecules. Outcomes of all analyses suggested that designed molecules are effective contributors to the active layer of organic solar cells.