First-principles study of electronic and magnetic properties of nickel doped hexagonal boron nitride (h-BN)

摘要

We have studied the electronic and magnetic properties of Nickel doped hexagonal boron nitride (h-BN) by using spin polarized density functional theory (DFT) method of calculations within DFT-D2 approach. The calculations have shown that Nickel doped in Boron (B) site of h-BN (Ni-B) has no gap for up spin electronic states but has definite optical band gap (0.98 eV) for down spin states indicating that the material is half metallic in nature. However, Ni doped on Nitrogen (N) site of h-BN (Ni-N) shows certain optical band gap for both the spin orientations, (1.04 eV) for up spin states and (2.60 eV) for down spin states. This band structure resembles with a semiconductor in nature with overall energy gap, E-g = 0.72 eV. The values of formation energy on B site and N site are found to be 5.73 and 7.73 eV respectively indicating that the defect at B site is more probable. The density of states (DOS) calculations find asymmetric distribution of DOS for spin-up and spin-down electrons at both the sites. This implies that the doped h-BN system is magnetic. Graphical abstract