Tunable electronic structures of p-type Mg doping in AlN nanosheet

The p-type impurity properties are investigated in the Mg-doped AlN nanosheet by means of first-principles calculations. Numerical results show that the transition energy levels reduce monotonously with the increase in Mg doping concentration in the Mg-doped AlN nanosheet systems, and are lower than that of the Mg-doped bulk AlN case for the cases with larger doping concentration. Moreover, Mg substituting Al atom is energy favorably under N-rich growth experimental conditions. These results are new and interesting to further improve p-type doping efficiency in the AlN nanostructures.