Density functional theory (DFT) study of non-linear optical properties of super salt doped boron nitride cage

To investigate the characteristics of certain materials, we employed a technique known as density functional theory (DFT). we specifically employed the parameters rB3LYP/631G (d,p). Undwestanding how these materials operate in terms of their non-linear optical characteristics and their relationship to light was our aim. Boron Nitride (BN) cage and BN complexes that had been combined witha substance known as super salt (OLi3NO3) were the materials that we concentrated on. The response mechanism is examined through geometric parameters, Deensity Of States (DOS), Non Covalent Interaction (NCI), Infrared spectroscopic (IR) dipole moments (mu), Frontier Molecular Orbital (FMO), and natural bonding orbital (NBO). Hyperpolarizability, and infrared spectroscopic (IR) study have been executed to evaluate the vibrartional frequencies and nature of interactions of all complexes. When band gape energies (E-g) lowered from 6.84eV to 5.33 eV, comparing to the pure Boron Nitride surface, the doped complexes showed dramatically upgraded electron transport properties (E-g). BN@H2 exhibit significantly increase in the linear polarizability (alpha(0)) (248.56 au), and first hyperpolarizability (beta(0)) (553.87 au), due to less energetic excitations with respect with repect to the BN surface (alpha(0)=143.01, and beta(0) = 29.49). The designed complex BN@H2 demonstrated the outstanding NLO properties and observed to be beneficial for constructing future NLO materials.