First-principles study of the noble metal-doped BN layer

Abstract

Intriguing electronic and magnetic properties of boron nitride (BN) layer with noble metal (Pd, Pt, Ag and Au) doping are obtained by first-principles calculations. Adsorbed Pd (or Pt) reduces the bandgap of BN sheet owing to the induction of impurity states. The unpaired electrons in the Ag (or Au)-adsorbed and the Pd (or Pt)-substituted BN layers are polarized, and thus, exhibit a magnetic moment of 1.0 μB, leading to these BN configurations to be magnetic semiconductors. The half-metallic feature of the Ag-substituted BN layer, along with the delocalization of spin states, renders this configuration an excellent spin filter material. Thus, these findings offer a unique opportunity for developing BN-based nanoscale devices.