Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells.

Modifying the central core is a very efficient strategy to boost the performance of non-fullerene acceptors. Herein five non-fullerene acceptors (M1-M5) of A-D-D'-D-A type were designed by substituting the central acceptor core of the reference (A-D-A'-D-A type) with different strongly conjugated and electron donating cores (D') to enhance the photovoltaic attributes of OSCs. All the newly designed molecules were analyzed through quantum mechanical simulations to compute their optoelectronic, geometrical, and photovoltaic parameters and compare them to the reference.

Novel A-π-D-π-A type non-fullerene acceptors of dithienyl diketopyrropopyrrole derivatives to enhance organic photovoltaic applications: a DFT study.

To boost the photovoltaic attributes of organic photovoltaic cells, seven dithienyl diketopyrropopyrrole (TDPP) donor-based A-π-D-π-A (acceptor-bridge-donor-bridge-acceptor) type molecules (TM1-TM7) were formulated by modifying the electron accepting ends of the reference molecule (TMR). Optical and quantum chemical parameters of seven synthesized molecules were investigated using density functional theory with the MPW1PW91/6-31G(d,p) functional. Several parameters that can be used to measure and improve the efficiency of solar cells have been analyzed and summed up.