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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 λmax 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.