Doping of multi alkali and transition metals: Strengthening of electronic & NLO properties of Al12N12 nanocages

Abstract

Current studies were performed to overview the literature on strengthening of the electronic and non-linear optical properties by doping of multi alkali and transition metals on Al₁₂N₁₂ nanocages. Nonlinear optical (NLO), geometric and electronic properties of alkali and Cu doped Al₁₂N₁₂ nanocages were studied by density function theory (DFT) calculations. The study shows a significant decrease in HOMO-LUMO gap of the nanocages. Adsorption of Cl₂ on Al₁₂CN₁₂ was higher as compared to its adsorption on pure Al₁₂N₁₂. Upon adsorption of Cl₂, a significant change in energy gap of Al₁₂N₁₂ (∆Eg = 79%) was observed as compared to the change in energy gap of Al₁₂CN₁₂ (∆Eg = 43%). UV-Vis spectral analysis demonstrates that the λ_max for the adsorption of Cl₂ on nanocages lies in the red region. Industrially important gases such as C₂H₂ and C₂H₄ exhibit a change in their properties after adsorption on aluminium nitride (AlN) and nickel doped nanocluster; the adsorption energy of C₂H₂ after doping on Al₁₂N₁₂ nanocages increases from 294 to 410 kJ/mol. A relatively higher orbital hybridization and a lower interaction distance was observed upon the adsorption of gases on AlN nanocage surfaces. In addition, a study also demonstrates an increase in optical, electronic and sensor abilities of nanocages after doping with different alkali and transition metals.