Electronic and magnetic properties of 3d transition metal atom adsorbed Zr2CO2 Mxene: First-principles study

The structural, electronic and magnetic properties of the 3d transition metal (TM) atoms (from Sc to Zn) adsorbed Zr2CO2 Mxenes were investigated systematically by using first-principles calculations. The adsorption energies demonstrate that all the TM atoms are chemically adsorbed above the C atom (TC) sites of the Zr2CO2 Mxenes except for the Zn atom. Furthermore, the analyses of bond length, charge transfer and vDW interaction ratio demonstrate that the interaction between adatoms (from Sc to Cu) and under-coordinated atoms is mainly covalent bonding features. Cu adsorbed Zr2CO2 Mxene exhibits nonmagnetic metal, and Ni and Zn adsorbed systems show nonmagnetic semiconductor. While Sc, V, Cr, Mn and Co adsorbed Zr2CO2 Mxenes exhibit magnetic metal. Interestingly, the Fe adsorbed system shows bipolar magnetic semiconductor character. Especially, the Ti adsorbed system exhibits half-metallic character. Our results demonstrate that the 3d TM atom adsorbed Zr2CO2 Mxene could provide various potential application in nanoelectronics and spintronics.