Tunable electronic and magnetic properties of 3d transition metal ion-doped monolayer graphitic-ZnO: An ab-initio calculation

Abstract

Electronic and magnetic properties of transition metal (TM) ion-doped monolayer zinc oxide (ML-ZnO) have been analyzed using ab-initio calculations in the frame work of density functional theory. Spin–spin interaction study reveals that Cr, Mn, Fe and Cu doped at Zn site of ML-ZnO show stable ferromagnetic ordering along with the half-metallic behavior for most of the cases. The electronic and magnetic properties of the pristine system can also be modified by using co-doping. 3d orbital electrons of the dopants are primarily responsible for the origin of magnetic moment and the remaining part comes from the 3d and 2p orbital electrons of Zn and O atoms, respectively. Moreover, the magnetic ordering in Fe-doped ML-ZnO can change with the doping distance between the dopants.