A density functional theory study on the electronic and magnetic properties of (Mn,N)-codoped ZnO

L. Zhao; P. F. Lu; Z. Y. Yu; X. T. Guo; Y. Shen; H. Ye; G. F. Yuan

doi:10.1117/12.873130

28 March 2011 A density functional theory study on the electronic and magnetic properties of (Mn,N)-codoped ZnO

L. Zhao, P. F. Lu, Z. Y. Yu, X. T. Guo, Y. Shen, H. Ye, G. F. Yuan

Proceedings Volume 7940, Oxide-based Materials and Devices II; 79400I (2011) https://doi.org/10.1117/12.873130
Event: SPIE OPTO, 2011, San Francisco, California, United States

Abstract

A first-principles study has been performed to evaluate the electronic and magnetic properties of the Zn_1-xMn_xO₁-_yN_y system. Doping Mn atoms introduces local magnetic moments, while doping N atoms introduces carriers. It is worth noting that intrinsic Mn-doped ZnO favors antiferromagnetic (AFM) ordering, and this cannot be changed by raising Mn ions concentration continuously. However, by the codoping N and Mn, it is possible to change the ground state from no-metallic AFM to half-metallic ferromagnetic (FM) and make ZnO as a dilute magnetic semiconductor. We have succeeded in describing the change (from AFM to FM) by using the magnetic interaction that is hole-mediated FM due to the hybridization between N 2p and Mn 3d states. Furthermore, the most stable configurations are found to be -O-Mn-N-Mn-O-.Our results are in good agreement with other theoretical results that are additional holes carriers is one of the possible mechanisms.

Citation Download Citation

L. Zhao, P. F. Lu, Z. Y. Yu, X. T. Guo, Y. Shen, H. Ye, and G. F. Yuan "A density functional theory study on the electronic and magnetic properties of (Mn,N)-codoped ZnO", Proc. SPIE 7940, Oxide-based Materials and Devices II, 79400I (28 March 2011); https://doi.org/10.1117/12.873130

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