Ab initio investigation of magnetic properties of metal doped ZnO-Buckyball structures

Abstract

Magnetic properties of metal-doped ZnO buckyball ‘X@(ZnO-bb)’ structure have been investigated using first-principle density functional theory. Different structures of ZnO Buckyball, with the dopant atom X(Where X = Al, Ag, Fe, and Co) have been studied. To understand if the magnetic properties are arising fully due to the dopant atoms or because of the structural variation or intrinsic defects, the Zn and O atom is placed at the center of ZnO-bb, instead of other dopants. This study claims a novel ZnO-bb structure whose magnetic properties are reported for the first time, to the best of our knowledge. The change in the design of the structure, as well as the doping atom, led to variations in the magnetic properties of ZnO. A small amount of magnetic moment was observed in the ZnO-bb with non-magnetic dopant atoms like Al and Ag. Furthermore, a comparatively large amount of magnetic moments were observed with magnetic atoms like Co and Fe. The presence of a small amount of magnetic moment in the X@(ZnO-bb) structure unwraps a scope to further study this novel structure with different dopant atoms for various applications. A possible mechanism for the initiation of structure-based magnetism is also discussed. When the Zn or O atoms are placed at the center of ZnO-bb, a small amount of magnetic moment is observed in the O@(ZnO-bb) structure. This work systematically studies the magnetic properties in the ZnO-bb structure, which can be used for various applications like analog and digital data storage, magnetic therapy, and devices used in medical fields like MRI, etc.