Investigation of magnetic and electronic properties of transition metal doped Sc2CT2 (T = O, OH or F) using a first principles study

摘要

It is well known that two-dimensional Sc2CT2 (where, T = O, OH or F) structures are excellent semiconductors. The results of the present study employing the first principles calculations indicated that the transition metals, including Ti, V, Cr or Mn, can be doped into Sc2AlC, under ScAl-rich conditions, which is the precursor of the Sc2CT2 structures. The resulting TM-doped Sc2C(OH)(2) systems are n-type semiconductors, while the TM-doped Sc2CO2 systems are of the p-type. The difference can be attributed to the higher unfilled p orbitals of O than OH. All Cr- and Mn-doped Sc2CT2 structures were found to be magnetic. Those TM-doped Sc2CT2 systems show heterogeneous magnetic and electronic properties, which can be promising for two-dimensional materials in spin electronics applications.