First-principles study of structural, electronic and magnetic properties of transition metal doped Sc2CF2 MXene

The electronic and magnetic properties are investigated for pristine Sc2CF2, Sc2CF2-V-sc (Sc2CF2 with single Sc vacancy), and Sc2CF2-d(TM) (Sc2CF2 doped with transitional metals TM, TM = Cr, Fe, Hf, Mn, Mo, Nb, Re, Ta, Ti, V, W, Y, or Zr) by first-principles calculation. The result indicates that Sc2CF2-d(TM) (TM = Ti, Zr, Nb, Hf, Ta, or W) monolayers are more stable than the other systems through the analysis of binding energies. The introduction of the Sc-vacancy and substitution doping of Hf, Mo, Nb, Re, Ta, Ti, W, or Zr atoms result in the semiconductor-metal transition for the Sc(2)CF(2 )monolayer, while the introduction of doped Cr, Fe or Y atoms doesn't change the semiconductor character of Sc2CF2 monolayer and the introduction of doped V or Mn atoms results in the semimetal character. The substitution doping of V, Cr, Fe, or Mn atoms leads to significant magnetism. Charge transfer is further explored by the analysis of the charge density difference, the planar averaged charge density, and Bader charge. The effective mass and electron localization function are also analyzed.