Nonlinear Optical Properties of Hybrid Materials of Neodymium Metal Doped Boron Nitride: Comprehensively Study Via Silico-Technique

The optical and nonlinear optical (NLO) properties of pure boron nitride (BN) and neodymium (Nd) metal-doped BN compounds were investigated in this research work utilizing the rB3LYP/6-31G(d,p) DFT approach. The effects of BN and doped BN complexes on geometries, maximum absorption λmax, vertical ionization energies EVI, binding energies Eb, frontier molecular orbital (FMO), hyperpolarizabilities, dipole moments µ, the density of states, electrostatic potential, and global reactivity descriptors have been evaluated. Non-covalent interactions, isosurface, and infrared studies have been performed to assess the nature of interactions, as well as vibrational frequencies of BN surface and doped molecular complexes (BN@Nd1-BN@Nd5). Compared to the BN surface, the electron transport characteristics of doped compounds were significantly improved by lowering the bandgap energies Eg from 6.84 to 0.75 eV and raising the maximum absorption λmax, from 183.25 to 1957.23 nm. The BN@Nd5 demonstrates a considerable increase in linear polarizability αo (477.35 au) and first hyperpolarizability βo (85771.13 au) because of lower excitations energies as compared to the BN surface (αo = 142.82, and βo=0.28.TD-DFT computations revealed that all the compounds performed much better regarding vertical ionization potential, UV–vis absorption, HOMO-LUMO, and interaction energies. They can be helpful to NLO materials in suitable compounds, particularly BN@Nd5. BN doping has been observed to be beneficial for constructing potential nanoscale equipment by concentrating on the symphony among tiny Nd atoms and BN and their influences on NLO components.