DFT study of superhalogen (AlF4) doped boron nitride for tuning their nonlinear optical properties

Abstract

In the current study, optical and nonlinear optical (NLO) properties of B12N12 doped with superhalogen (AlF4) have been investigated using density functional theory (DFT) calculations. The optical and nonlinear optical properties of these B12N12 doped with superhalogen (AlF4) clusters are studied at WB97XD/6-31 G (d,p) level of theory. Thermal stability of all doped complexes (interaction energies) are found in the range of -10.13 to -5.44 Kcal/mol. Furthermore, the studied B12N12 doped superhalogen (AlF4) clusters show excellent electronic properties. The calculated HOMO-LUMO energy gap of 11.13 eV has been found for pure B12N12 is which significantly reduced after doping ranging from 5.47 to 10.27 eV. The reduction of energy difference alters the B12N12 electronic nature from insulator to a semiconductor. The superhalogen doping has also shown profounf impacts on other optical and NLO properties including change in vertical ionization energy, decreases in excitation energy, increase in dipole moment and oscillator strength of transition. Furthermore, change in isotropic and anisotropic polarizabilities (αiso and αaniso), first and second hyperpolarizability (βstatic, γstatic) are also observed on doping which enhance the NLO response. The visualization of optical characteristics including frontier molecular orbitals, density of states, electron density difference maps were also performed to support the finding of our calculations. Thus, our results suggest that AlF4@B12N12 can be a good contender for efficient nonlinear optical applications.