DFT study of the enhancement of physico-chemical, nonlinear and optoelectronic properties of the 2-cyano-3-[4(diphenylamino) phenyl] acrylic acid molecule by doping with the potassium atom

In this study, the molecule 2-cyano-3-[4(diphenylamino)phenyl] acrylic acid (L0) was doped with a potassium atom at two different positions to obtain LK(1) and LK(2). The three molecules were studied using DFT (B3LYP) and HF methods, with the basic sets 6-31G(d,p) and 6-311G(d,p). From our results, we observed that energy gap at the B3LYP level is smaller in the doped molecules LK(1) (2.842–3.074 eV) and LK(2) (2.758–2.850 eV) compared to the virgin molecule L0 (3.194–3.226 eV). The energy gap value for each molecule is smaller when the 6-31G(d,p) basis set is used. The dipole moment, average polarizability, first-order hyperpolarizability, refractive index, electric susceptibility, dielectric constant increased considerably in the doped molecules, especially in LK(2). These results show that LK(1) and LK(2) are good candidates for applications in nonlinear optical materials and photovoltaic devices compared to L0.