Transition Metal-Doped Tin Monoxide Monolayer: A First-Principles Study

Abstract

Using first principles calculations, the structural and electronic properties of monolayer SnO doped with 3d transition metals from V to Co were investigated. The results indicate that the substitutional doping is preferred under oxygen rich conditions for all transition metals. In addition, all dopants induce magnetism by forming TMsub except for Ni. Such magnetic behaviour is due to the interaction between the dopants and the surrounding Sn/O atoms. The stability and origin of magnetism are investigated by considering different defect complexes. The results show that defect complex composed of substitutional dopant and oxygen vacancy has the same magnetic moment as that of substitutional dopant of TMsub alone while the magnetic moments of defect complex composed of substitutional, TMsub and tin vacancy, VSn vary significantly. The moments of defect complex, such as (Cosub +VSn) and (Nisub +VSn), are enhanced compared to that of the substitutional alone. On the other hand, the magnetic moments of (Fesub ...