Mn adsorption on C substituted BN sheet: First-principle study

• C doping B or N changes the location of BN sheet’s Fermi level with a decreased band gap, respectively.
• C doping increases the interaction between Mn atom and BN sheet.
• Mn/BN (or C doped BN) system presents strong magnetism which can be used as spin-electron device.
• The adsorption capacity: C > B > N.

The structural stabilities, electronic and magnetic properties of Mn atom adsorption on pure and C substituted BN sheet (CB–BN and CN–BN) are investigated using density function theory. The calculation showed that the Fermi level of CB–BN and CN–BN shifted up by 3 eV and −0.3 eV, respectively with a decreased band gap of 2.4 eV indicating that they can be used as n-type and p-type wide band gap semiconductors. C doping increases the interaction between Mn atom and BN sheet. Furthermore, among the three elements, C has the strongest ability to adsorb Mn atom, B comes the second. Mn/BN (or C doped BN) system presents strong magnetism which can be used as spin-electron device. The strong magnetism is induced by Mn-3d orbit. The strong hybridization between C-p orbit and Mn-d explains the firm interaction between Mn atom and BN sheet.