A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B₁₂N₁₂) Doped with Super Salt (P₇BaNO₃)

Theoretical study of super salt doped on B₁₂N₁₂ was conducted using density functional theory. B3LYP is used with basis set LanL2DZ (a suitable basis set for metal atoms). The structural properties were characterized by molecular geometry analysis, global stability factors, non-covalent interaction, molecular electrostatic potential and infra-red vibrational spectra analysis. The electronic properties were observed by FMOs analysis, the density of states analysis, non-bonding orbitals analysis, excitation energy and transition density matrix analysis. The nonlinear optical properties were observed by calculating polarizability and hyperpolarizability. The values were outstandingly incremental in all the above results compared to B₁₂N₁₂. The hardness values of all complexes are lower (0.41–1.19 eV) as compared to B₁₂N₁₂ (3.42 eV). The excitation energy of all the complexes was observed lower (0.84–2.92 eV) than higher value of B₁₂N₁₂ (5.84 eV). The hyperpolarizability values significant increases in the doped complexes that was observed (up to 922.80 a.u and 334,849.62 a.u in BNSS4a, respectively) as compared to B₁₂N₁₂ (158.19 a.u and 0.000751 a.u, respectively). Graphical Abstract: [Figure not available: see fulltext.]