Magnetic features of perfect and defected AlN nano-sheet

The effects of vacancy defects on the structural, electronic and magnetic properties of AlN nano-sheets (AlNNSs) are investigated using density functional theory. The optimized structures of AlNNSs are calculated by full optimization method. We found that depending on the nature and number of the vacancies, AlNNSs can be designed to be either half-metal or semiconductor. We also showed that the configuration of AlNNS with one Al vacancy has the lowest formation energy of 0.74 eV. The binding energies of AlNNSs are increased via increasing in the number of defects. Our calculated results demonstrate that due to the nature and number of vacancies, one can control the magnetic features of AlNNSs.