Abstract
We report density functional theory calculations for the bulk ZnO divacancy in hexagonal ZnO and compare the results with the monatomic bulk vacancies. We find that the ZnO divacancy could be viewed as a tightly-bound state of a doubly-negative Zn vacancy and the doubly-positive O vacancy from the structural and the electronic points of view. The singly-positive ZnO divacancy is found to carry a magnetic moment of 1µB, but it can only be stabilized in very high p-type samples. Otherwise, the non-magnetic neutral divacancy is stable. These results suggest that the ZnO divacancies in the bulk region cannot play a significant role in stabilizing the recently-observed ferromagnetism in ZnO nanoparticles.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.