Abstract
The effects of Zn/O vacancy (VZn/VO) and different proportions of Li/VZn on the magnetism of Li-doped ZnO are analyzed through first-principle calculation by using generalized gradient approximation+ U (GGA + U) under density functional theory. Results reveal that Li-doped ZnO with VZn can realize ferromagnetic long-range order and has a Curie temperature above room temperature. Under different proportions of Li/VZn (i.e., 1:1, 1:2, and 2:2) in ZnO (2 × 2 × 4), the doping system containing 2Li/2VZn (Zn28Li2O32) shows the greatest magnetic moment and the smallest differential charge density. These characteristics pave the way for enhancing the magnetic properties of dilute magnetic semiconductors. The oxygen atoms in Zn28Li2O32 show acceptor and donor characteristics and exist in the forms of itinerant electrons (O1−) and local electrons (O2−), which have different effects on Zn28Li2O32 magnetism. The spin-polarization double-exchange effect among the unpaired itinerant electron (O1−) orbit, local electron (O2−) orbit, and unpaired Zn-3d electron orbit is the origin of magnetism for Li-doped ZnO with VZn. By contrast, the doping systems of Li-doped ZnO with VO are nonmagnetic, rendering such systems inapplicable.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
