Computational design of new organic (D-π-A) dyes based on benzothiadiazole for photovoltaic applications, especially dye-sensitized solar cells

A theoretical study on four organic dyes based on bis(4-hexyloxy)triphenylamine as donor and electron acceptor cyanoacrylic acid with a donor-pi-acceptor structure (D-pi-(D-A-)-A) using DFT/DFT (TD-DFT)/6-31G(d,p) having a difference of pi spacer was designed. The theoretical study of the structural, electronic and optical properties of these dyes (D1, D4) suggests that these materials would be excellent sensitizers as a candidate for the production of dye solar cells, due to the efficient photoinduced electron transfer and strong absorption as well as the electronic properties (HOMO, LUMO, E-gap) low band gap, The improved light-harvesting efficiency and free energy change of electron injection (Delta G(inject)), of new designed sensitizers revealed that these materials would be excellent sensitizers. This theoretical designing paves the way for experimentalists to synthesize more efficient sensitizers for solar cells.