An in-depth investigation of nonlinear optical properties of self-assembled borophene doped with P7Ba2NO3: a computational simulating study

Abstract

Density functional theory was used to conduct a theoretical analysis of super salt doped on borophene. With the LanL2DZ basis set, which is appropriate for metal atoms, the B3LYP technique was used. Numerous analyses were used to characterize the structural properties, such as molecular geometry, frontier molecular orbital, non-covalent interaction, electron density difference map, molecular electrostatic potential, Density of States (DOS), UV-vis spectroscopy and infrared vibrational spectra analysis. The nonlinear optical characteristics were investigated through polarizability as well as hyperpolarizability calculations theoretically. The values were noticeably greater than those of borophene in all the above results. Compared to borophene, which has a hardness value of 0.905 eV, all the complexes exhibited small values of hardness, ranging from 0.41 eV to 0.795 eV. In addition, it was found that all the complexes had lower excitation energies as opposed to the greater excitation energy of borophene. Due to its lowest excitation energy (E), Boro@SS4 showed a striking increase in average polarizability ( α o = 847.13 au) in addition average first hyperpolarizability ( β 0 = 540007.60 au) in comparison to borophene ( α o = 593.75 au and β 0 = 383.76 au).