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Effect of VZn/VO on Stability, Magnetism, and Electronic Characteristic of Oxygen Ions for Li-Doped ZnO

  • Qingyu HouEmail author
  • Yajing Liu
  • Cong Li
  • Hongshuai Tao
Review Paper
  • 42 Downloads

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.

Keywords

Li doping and Zn vacancy/O vacancy ZnO Magnetism First-principles 

Notes

Funding Information

This work was supported by the National Natural Science Foundation of China (Grant nos. 61366008, 61664007, and 11805105) and the Science and Technology Major Project of Inner Mongolia Automomous Region (2018-810).

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Authors and Affiliations

  1. 1.College of ScienceInner Mongolia University of TechnologyHohhotPeople’s Republic of China
  2. 2.Inner Mongolia Key Laboratory of Thin Film and CoatingsHohhotPeople’s Republic of China

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