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HomeAdvanced Materials ResearchAdvanced Materials Research Vol. 1107DFT Investigations of Ti, V Doped ZnO Based...

DFT Investigations of Ti, V Doped ZnO Based Diluted Magnetic Semiconductors

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Abstract:

The injection impurity element into ZnO has added new dimension to its versatile applications particularly in spintronics and optoelectronics. In this work, we are reporting effect of non magnetic Ti, and magnetic V impurities in ZnO. The substitution of impurity atoms have been done in ground state wurtzite (WZ) and meta stable zinc-blende (ZB) structure. Our investigations have revealed a small difference in WZ and ZB geometries of contaminated ZnO reflecting on the possibility of their experimental fabrication. Spin polarized electronic structures resembled nonmagnetic nature of Ti:ZnO in WZ and magnetic nature in ZB geometry. Similarly introduction of V in to ZnO induced magnetization in ZnO in both WZ and ZB geometry. For these investigations, we have adapted DFT approach using FP-L(APW+lo) method implemented in WIEN2k code.

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Periodical:

Advanced Materials Research (Volume 1107)

Pages:

502-507

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1107.502

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Online since:

June 2015

Authors:

Bakhtiar Ul Haq, R. Ahmed*, A. Shaari, R. Hussain, Mazmira binti Mohamad

Keywords:

Density Functional Theory (DFT), Fp-LAPW, Gradient, Local Density Approximation, Other Corrections, ZNO

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* - Corresponding Author

[1] B. Mbenkum, N. Ashkenov, M. Schubert, M. Lorenz, H. Hochmuth, D. Michel, M. Grundmann, and G. Wagner, Temperature-dependent dielectric and electro-optic properties of a ZnO/BaTiO3/ZnO heterostructure grown by pulsed-laser deposition. Applied Physics Letters, 2005. 86(9): 091904-091904-3.

DOI: 10.1063/1.1862778

[2] Sharma, A. Gupta, K. Rao, F.J. Owens, R. Sharma, R. Ahuja, J.O. Guillen, B. Johansson, and G. Gehring, Ferromagnetism above room temperature in bulk and transparent thin films of Mn-doped ZnO. Nature materials, 2003. 2(10): 673-677.

DOI: 10.1038/nmat984

[3] T. Fukumura, Z. Jin, M. Kawasaki, T. Shono, T. Hasegawa, S. Koshihara, and H. Koinuma, Magnetic properties of Mn-doped ZnO. Applied Physics Letters, 2001. 78(7): 958-960.

DOI: 10.1063/1.1348323

[4] Y. Chang, D. Wang, X. Luo, X. Xu, X. Chen, L. Li, C. Chen, R. Wang, J. Xu, and D. Yu, Synthesis, optical, and magnetic properties of diluted magnetic semiconductor ZnMnO nanowires via vapor phase growth. Applied Physics Letters, 2003. 83: 4020.

DOI: 10.1063/1.1625788

[5] X. Tang and K. -a. Hu, Preparation and electromagnetic wave absorption properties of Fe-doped zinc oxide coated barium ferrite composites. Materials Science and Engineering: B, 2007. 139(2): 119-123.

DOI: 10.1016/j.mseb.2007.01.052

[6] Z.L. Wang and J. Song, Piezoelectric nanogenerators based on zinc oxide nanowire arrays. Science, 2006. 312(5771): 242-246.

DOI: 10.1126/science.1124005

[7] C. Bundesmann, N. Ashkenov, M. Schubert, D. Spemann, T. Butz, E. Kaidashev, M. Lorenz, and M. Grundmann, Raman scattering in ZnO thin films doped with Fe, Sb, Al, Ga, and Li. Applied Physics Letters, 2003. 83(10): 1974-(1976).

DOI: 10.1063/1.1609251

[8] P. Gondoni, M. Ghidelli, F. Di Fonzo, M. Carminati, V. Russo, A.L. Bassi, and C. Casari, Structure-dependent optical and electrical transport properties of nanostructured Al-doped ZnO. Nanotechnology, 2012. 23(36): 365706.

DOI: 10.1088/0957-4484/23/36/365706

[9] C. -Y. Tsay, K. -S. Fan, and C. -M. Lei, Synthesis and characterization of sol–gel derived gallium-doped zinc oxide thin films. Journal of Alloys and Compounds, 2012. 512(1): 216-222.

DOI: 10.1016/j.jallcom.2011.09.066

[10] J. Jie, G. Wang, X. Han, Q. Yu, Y. Liao, G. Li, and J. Hou, Indium-doped zinc oxide nanobelts. Chemical Physics Letters, 2004. 387(4): 466-470.

DOI: 10.1016/j.cplett.2004.02.045

[11] R. Nisha, K. Madhusoodanan, T. Vimalkumar, and K. Vijayakumar. Effect of Indium doping on the Gas sensing behavior of Zinc oxide films obtained by Chemical spray pyrolysis method. in Physics and Technology of Sensors (ISPTS), 2012 1st International Symposium on. 2012: IEEE.

DOI: 10.1109/ispts.2012.6260923

[12] Z. -h. Xiong and F. -y. Jiang, First-principles study of electronic structure and ferromagnetism in Ti-doped ZnO. Journal of Physics and Chemistry of Solids, 2007. 68(8): 1500-1503.

DOI: 10.1016/j.jpcs.2007.03.020

[13] Z. Yong, T. Liu, T. Uruga, H. Tanida, D. Qi, A. Rusydi, and A.T. Wee, Ti-doped ZnO Thin Films Prepared at Different Ambient Conditions: Electronic Structures and Magnetic Properties. Materials, 2010. 3(6): 3642-3653.

DOI: 10.3390/ma3063642

[14] G. Gu, G. Xiang, J. Luo, H. Ren, M. Lan, D. He, and X. Zhang, Magnetism in transition-metal-doped ZnO: A first-principles study. Journal of Applied Physics, 2012. 112(2): 023913-023913-5.

DOI: 10.1063/1.4739450

[15] Z. Weng, Z. Huang, and W. Lin, First-principles study of ferromagnetism in Ti-doped ZnO with oxygen vacancy. Physica B: Condensed Matter, 2012. 407(4): 743-747.

DOI: 10.1016/j.physb.2011.12.015

[16] K. Sato and H. Katayama‐Yoshida, Ab initio Study on the Magnetism in ZnO‐, ZnS‐, ZnSe‐and ZnTe‐Based Diluted Magnetic Semiconductors. physica status solidi (b), 2002. 229(2): 673-680.

DOI: 10.1002/1521-3951(200201)229:2<673::aid-pssb673>3.0.co;2-7

[17] H. Ohno, A. Shen, F. Matsukura, A. Oiwa, A. Endo, S. Katsumoto, and Y. Iye, (Ga, Mn) As: A new diluted magnetic semiconductor based on GaAs. Applied Physics Letters, 1996. 69: 363.

DOI: 10.1063/1.118061

[18] H. Morkoç and Ü. Özgür, ZnO‐Based Dilute Magnetic Semiconductors. Zinc Oxide: Fundamentals, Materials and Device Technology: 277-350.

DOI: 10.1002/9783527623945.ch5

[19] J.K. Furdyna, Diluted magnetic semiconductors. Journal of Applied Physics, 1988. 64(4): R29-R64.

DOI: 10.1063/1.341700

[20] T. Dietl, A. Haury, and Y.M. d'Aubigné, Free carrier-induced ferromagnetism in structures of diluted magnetic semiconductors. Physical Review B, 1997. 55(6) R3347.

DOI: 10.1103/physrevb.55.r3347

[21] K. Sato and H. Katayama-Yoshida, Electronic structure and ferromagnetism of transition-metal-impurity-doped zinc oxide. Physica B: Condensed Matter, 2001. 308 904-907.

DOI: 10.1016/s0921-4526(01)00834-1

[22] A. Ashrafi, A. Ueta, A. Avramescu, H. Kumano, I. Suemune, Y. -W. Ok, and T. -Y. Seong, Growth and characterization of hypothetical zinc-blende ZnO films on GaAs (001) substrates with ZnS buffer layers. Applied Physics Letters, 2000. 76(5): 550-552.

DOI: 10.1063/1.125851

[23] S. -M. Zhou, H. -C. Gong, B. Zhang, Z. -L. Du, X. -T. Zhang, and S. -X. Wu, Synthesis and photoluminescence of a full zinc blende phase ZnO nanorod array. Nanotechnology, 2008. 19(17): 175303.

DOI: 10.1088/0957-4484/19/17/175303

[24] D. J. Lee, K. -J. Kim, S. -H. Kim, J. -Y. Kwon, J. Xu, and K. -B. Kim, Atomic layer deposition of Ti-doped ZnO films with enhanced electron mobility. J. Mater. Chem. C, 2013. 1 4761-4769.

DOI: 10.1039/c3tc30469h

[25] R. Sridhar, C. Manoharan, S. Ramalingam, S. Dhanapandian, and M. Bououdina, Spectroscopic study and Optical and Electrical Properties of Ti-doped ZnO Thin Films by Spray Pyrolysis. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014. 120 297–303.

DOI: 10.1016/j.saa.2013.09.149

[26] Y.F. Chen, Q.G. Song, and R. Li, Electronic Structures and Magnetic Properties in Ti-Doped ZnO. Advanced Materials Research, 2013. 721: 308-311.

DOI: 10.4028/www.scientific.net/amr.721.308

[27] Y. Lin, C. Hsu, S. Hung, C. Chang, and D. Wen, The structural and optoelectronic properties of Ti-doped ZnO thin films prepared by introducing a Cr buffer layer and post-annealing. Applied Surface Science, 2012. 258(24): 9891-9895.

DOI: 10.1016/j.apsusc.2012.06.046

[28] J.P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple. Physical Review Letters, 1996. 77(18): 3865.

DOI: 10.1103/physrevlett.77.3865

[29] D. Koller, F. Tran, and P. Blaha, Improving the modified Becke-Johnson exchange potential. Physical Review B, 2012. 85(15): 155109.

DOI: 10.1103/physrevb.85.155109

[30] P. Blaha, K. Schwarz, G. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k. An augmented plane wave plus local orbitals program for calculating crystal properties, Vienna University of Technology, Austria, (2001).

[31] B.U. Haq, A. Afaq, R. Ahmed, and S. Naseem, Structural, electronic, and magnetic properties of Co-doped ZnO. Chinese Physics B, 2012. 21(9): 097101.

DOI: 10.1088/1674-1056/21/9/097101

[32] U.H. Bakhtiar, R. Ahmed, R. Khenata, M. Ahmed, and R. Hussain, A first-principles comparative study of exchange and correlation potentials for ZnO. Materials Science in Semiconductor Processing, 2013 16(4) 1162–1169.

DOI: 10.1016/j.mssp.2012.11.012

[33] B. Ul Haq, R. Ahmed, S. Goumri-Said, A. Shaari, and A. Afaq, Electronic structure engineering of ZnO with the modified Becke–Johnson exchange versus the classical correlation potential approaches. Phase Transitions, 2013. 86(12) 1167-1177.

DOI: 10.1080/01411594.2012.755183

[34] B. Ul Haq, A. Afaq, R. Ahmed, and S. Naseem, a Comprehensive DFT Study of Zinc Oxide in Different Phases. International Journal of Modern Physics C, 2012. 23(06) 1250043- 1250053.

DOI: 10.1142/s012918311250043x