Effect on Defect in N or F-Doped Ferromagnetic Zn_1-xCu_xO: First-Principles Study

Byung-Sub Kang¹, Kwang-Pyo Chae¹, Haeng-Ki Lee²

¹Nanotechnology Research Center, Department of Nano Science and Mechanical Engineering, Konkuk University, Chungju, South Korea.
²Department of Radiotechnology, Suseong College, Daegu, South Korea.

DOI: 10.4236/msa.2014.514102                

Abstract

We investigated the electronic and magnetic properties for O or Zn defect of (Cu, N) or (Cu, F)-co- doped ZnO with the concentration of 2.77% - 8.33% by using the first-principles calculations. The ferromagnetic coupling of Cu atoms in (Cu, N)-codoped ZnO can be attributed to the hole-mediated double-exchange through the strong 2p-3d coupling between Cu and neighboring O (or N) atoms. The ferromagnetism in Cu-doped ZnO is controllable by changing the carrier density. The Cu magnetic moment in low Cu concentration (2.77%) is increased by the N-doping, while for the F-doping it decreases. For two Cu atoms of Zn_0.9445Cu_0.0555O with O vacancy, the antiferromagnetic state is more energetically favorable than the ferromagnetic state.

Keywords

The p-Type ZnO: Cu, Carrier Doping, Ferromagnetic, Half-Metallic, First-Principles

Conflicts of Interest

The authors declare no conflicts of interest.

References

[1]	Furdyna, J.K. (1988) Diluted Magnetic Semiconductors. Journal of Applied Physics, 64, R29. http://dx.doi.org/10.1063/1.341700
[2]	Wolf, S.A., Awschalom, D.D., Buhrman, R.A., Daughton, J.M., von Molnar, S., Roukes, M.L., Chtchelkanova, A.Y. and Treger, D.M. (2001) Spintronics: A Spin-Based Electronics Vision for the Future. Science, 294, 1488. http://dx.doi.org/10.1126/science.1065389
[3]	Jin, Z., Murakami, M., Fukumura, T., Matsumoto, Y., Ohtomo, A., Kawasaki, M. and Koinuma, H. (2000) Combinatorial Laser MBE Synthesis of 3d Ion Doped Epitaxial ZnO Films. Journal of Crystal Growth, 214-215, 55. http://dx.doi.org/10.1016/S0022-0248(00)00058-0
[4]	Sato, K. and Katayama-Yoshida, H. (2000) Material Design for Transparent Ferromagnets with ZnO-Based Magnetic Semiconductors. Japanese Journal of Applied Physics Part 2, 39, L555. http://dx.doi.org/10.1143/JJAP.39.L555
[5]	Dietl, T., Ohno, H., Matsukura, F., Cibert, J. and Ferrand, D. (2000) Zener Model Description of Ferromagnetism in Zinc-Blende Magnetic Semiconductors. Science, 287, 1019. http://dx.doi.org/10.1126/science.287.5455.1019
[6]	Gopal, P. and Spaldin, N.A. (2006) Magnetic Interactions in Transition-Metal Doped ZnO: An ab Initio Study. Physical Review B, 74, 094418. http://dx.doi.org/10.1103/PhysRevB.74.094418
[7]	Park, M.S. and Min, B.I. (2003) Ferromagnetism in ZnO Codoped with Transition Metals: Zn1-x(FeCo)xO and Zn1-x(FeCu)xO. Physical Review B, 68, 224436. http://dx.doi.org/10.1103/PhysRevB.68.224436
[8]	Chien, C.-H., Chiou, S.H., Guo, G.Y. and Yao, Y.-D. (2004) Electronic Structure and Magnetic Moments of 3d Transition Metal-Doped ZnO. Journal of Magnetism and Magnetic Materials, 282, 275.
[9]	Ye, L.-H., Freeman, A.J. and Delley, B. (2006) Half-Metallic Ferromagnetism in Cu-doped ZnO: Density Functional Calculations. Physical Review, B73, 033203.
[10]	Savrasov, S.Y. (1996) Linear-Response Theory and Lattice Dynamics: A Muffin-Tin Orbital Approach. Physical Review B, 54, 16470.
[11]	Perdew, J.P., Burke, K. and Ernzerhof, M. (1996) Generalized Gradient Approximation Made Simple. Physical Review Letters, 77, 3865. http://dx.doi.org/10.1103/PhysRevLett.77.3865
[12]	Hyde, B.G. and Andersson, S. (1989) Inorganic Crystal Structures. Wiley, New York.
[13]	Ahn, G.Y., Park, S.-L., Shin, I.-B. and Kim, C.S. (2004) M?ssbauer Studies of Ferromagnetism in Fe-Doped ZnO Magnetic Semiconductor. Journal of Magnetism and Magnetic Materials, 282, 166. http://dx.doi.org/10.1016/j.jmmm.2004.04.039
[14]	Buchholz, D.B., Chang, R.P.H., Song, J.H. and Ketterson, J.B. (2005) Room-Temperature Ferromagnetism in Cu-Doped ZnO Thin Films, Applied Physics Letters 87, 082504 (2005). http://dx.doi.org/10.1063/1.2032588
[15]	Wu, Y.F. and Chen, H.Y. (2012) Prediction of Band Gap Reduction and Magnetism in (Cu, S)-Codoped ZnO. Journal of Magnetism and Magnetic Materials, 324, 2153. http://dx.doi.org/10.1016/j.jmmm.2012.02.035
[16]	Liu, C., Yun, F. and Morkoc, H. (2005) Ferromagnetism of ZnO and GaN: A Review. Journal of Materials Science: Materials in Electronics, 16, 555. http://dx.doi.org/10.1007/s10854-005-3232-1