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Keywords:

  • DFT;
  • transition-metal (TM) atoms;
  • ZnO monolayer;
  • doping

Stable geometries, electronic structures, and magnetic properties of the ZnO monolayer doped with 3d transition-metal (TM) (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) atoms substituting the cation Zn have been investigated using first-principles pseudopotential plane wave method within density functional theory (DFT). It is found that these nine atomic species can be effectively doped in the ZnO monolayer with formation energies ranging from −6.319 to −0.132 eV. Furthermore, electronic structures and magnetic properties of ZnO monolayer can be modified by such doping. The results show that the doping of Cr, Mn, Fe, Co, Ni, and Cu atoms can induce magnetization, while no magnetism is observed when Sc, Ti, and V atoms are doped into the ZnO monolayer. The magnetic moment is mainly due to the strong p–d mixing of O and TM (Cr, Mn, Fe, Co, Ni, and Cu) orbitals. These results are potentially useful for spintronic applications and the development of magnetic nanostructures. © 2013 Wiley Periodicals, Inc.