Study on Electronic Properties of ZnO Doped with Cr, Mn and Co by First Principles

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Abstract:

A method using first principles and pseudopotentials based on density functional theory is applied to calculate the electronic structure and the density of states of ZnO doped with Cr, Mn and Co. Portion of Zn atoms in ZnO crystal randomly substituted by Mn, Cr or Co elements, the electronic structure of Cr 2+ , Mn 2+ and Co 2+ change into 3d4, 3d5 and 3d7, which result in giving rise to localized magnetic moments in ZnO. It was concluded that electronic property of ZnO is not only related with levels of electrons, but also associated with spin, spin-dependent scattering and spin-dependent hopping conductivity are maybe two important mechanism.

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Periodical:

Key Engineering Materials (Volumes 512-515)

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1257-1262

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Online since:

June 2012

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[1] M. Matsuoka, Nonohmic, J. Jpn, J. Appl. Phys.10 (1971) 736-742.

Google Scholar

[2] K Tapan. Gupta, Application of Zinc Oxide Varistors, J. Am. Ceram. Soc. 73 (1990) 1817-1840.

Google Scholar

[3] M. Chen, Z.L. Pei, C. Sun, et al.: an attractive potential substitube for ITO in flat display panels, Mater. Sci. Eng. B 85(2001) 212-217.

Google Scholar

[4] N.J. Dayan, S.R. Sainkar, R.N. Karekar, R.C. Aiyer, Formulation and characterization of ZnO:Sb thick-film gas sensors , J.Thin Solid Films. 325 (1998) 254-258.

DOI: 10.1016/s0040-6090(98)00501-x

Google Scholar

[5] K. Vanheusden, W.L. Warren, C.H. Seager, D.R. Tallant, J.A. Voigt, B.E. Gnade, Mechanisms behind green photoluminescence in ZnO phosphor powdersJ. Appl. Phys. 79 (1996) 7983-7990.

DOI: 10.1063/1.362349

Google Scholar

[6] C.R. Gorla, N.W. Emanetoglu, S. Liang, et al., J. Appl. Phys. 85 (1999) 2595-2600.

Google Scholar

[7] M Wang, K E Lee, S H Hahn, et al. Optical and photo luminescent properties of sol-gel Al- doped ZnO thin films,J. Materials Letters. 61 (2007) 1118-1121.

DOI: 10.1016/j.matlet.2006.06.065

Google Scholar

[8] Y S Yu, G Y kim, B H Min, et al . Optical charactereistic of Ga doped ZnO compound , J. Appl Phys Lett. 24 (2003) 1865-1868.

Google Scholar

[9] K Wang, A W Sleight, R Platzer, et al, Nonstoichiometric Zinc Oxide and Indium-Doped Zinc Oxide: Electrical Conductivity and 111 In-TDPAC Studies. J. Solid State Chem. 122(1996) 166-175.

DOI: 10.1006/jssc.1996.0098

Google Scholar

[10] L Hui, X Erqing, Q Min, et al. Properties of Indium-Doped ZnO Films Prepared in an Oxygen -Rich Plasma, J.36(2007) 1219-1224.

Google Scholar

[11] K Chen,G H Fan , Y Zhang , First principle s study of optical properties of wurtzite ZnO with Mn-doping, J . Acta Phys .Sin. 57(2008) 6513-6519.

Google Scholar

[12] Y B Shen, X Zhou, M Xu, Y C Ding, M Y Duan, W J Zhu , Electronic structure and optical properties of ZnO dopedwith transition metals,J.2007 Acta Phys. Sin . 56(2007)3440-3444.

Google Scholar

[13] M D Segall, P J D Lindan, M J Probert, et al. First principles simulation: ideas, illustrations and the CASTEP , J. Phys. Condens.Matter. 14(2002) 2717-2744.

DOI: 10.1088/0953-8984/14/11/301

Google Scholar

[14] D Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism, J. Phys. Rev .B. 41(1990)7892-7895.

DOI: 10.1103/physrevb.41.7892

Google Scholar

[15] J P Perdew, K Burke, Ernzerhof M, Generalized Gradient Approximation Made Simple J. Phys. Rev. Lett. 77(1996)3865-3868.

DOI: 10.1103/physrevlett.77.3865

Google Scholar

[16] H Ohno, D Chiba, et al. Electric-field control of ferromagnetism, Nature 408 (2000) 944.

Google Scholar

[17] S M Sze, K K Ng. Physics of Semiconductor Devices .M. 3rd Ed., John Wiley & Sons, (2007)

Google Scholar