PNNL

Abstract

Electronic and magnetic properties of BN sheet doped with 3d transition metals (Fe, Co and Ni) have been investigated using ab initio calculations. Our calculations show many interesting physical properties in metal-doped BN sheet. Fe-doped BN sheet is a half-metal with the magnetic moment of 2.0 µB, and Co-doped BN sheet becomes a narrow-gap semiconductor with the magnetic moment of 1.0 µB. However, no magnetic moment is induced on Ni-doped BN sheet, which has the same band gap as pristine BN sheet. Furthermore, Fe atom is easy to form isolated particle on BN sheet, while Ni and Co atoms are likely to form sheet-supported metal nanotemplate. These results are useful for spintronics application and could help in the development of magnetic nanotructures and metallic nanotemplate at room temperature.