Tetrahedron report number 126

The two-dimensional (2D) SnO monolayer attracted capacious recognition on account of its incomparable applications in nanoelectronics. Diluted magnetic semiconductors (DMS) are realized via doping of transition metals (TM) in semiconductors for usage in spintronic devices. This work is carried out using first-principles method to substitute 3d TM impurity atoms (Sc, Ti, V, Cr, Co, Ni, Cu and Zn) in place of Sn cation sites in the SnO monolayers. The analysis of modification resulted after the doping process is carried out to investigate the changes in the structural, electronic and magnetic properties of the materials. The calculated formation energy is utilized to examine the structural stability of the doped materials. The material doped with Sc, Ti, V, Cr, Co and Cu showed magnetic behavior while no magnetization is detected in case of doping with Ni and Zn. The results are discussed in the light of calculated crystal field splitting and exchange interactions between the two impurity-doped atoms. The magnetic ground state and Curie temperature of the DMS are also estimated. The Sc, V and Co doping has a ferromagnetic ground state while Ti, Cr and Cu doped structures got the AFM ground state. The mixing of TM-3d orbitals with the host s and p states is considered responsible for magnetism and the magnetic moment. The outcomes of the study point out that the TM doped SnO monolayer based DMS may be helpful to realize the spin-TFT devices in the near future.