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

Abstract

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.