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Theoretical Investigation on Electronic Properties of ZnO Crystals Using DFT-Based Calculation Method

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Abstract:

We study the electronic band structure and density of states (DOS) on ZnO material in various crystal structures : wurtzite (W), zincblende (ZB), and rocksalt (RS) phases. Calculations are based on Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) for exchange-correlation functional and Hubbard correction to consider the strong electron correlations in 3d orbitals. After structural optimization, GGA results show that wurtzite and zincblende structures have a direct band gap of 0.749 eV and 0.637 eV, respectively, whereas rocksalt structure has an indirect band gap of 0.817 eV. Symmetrical shape of total DOS for spin up and spin down electrons indicates a zero total magnetic moment. For all ZnO structures, the upper valence band is formed by hybridization among O 2p and Zn 3d orbitals, while lower valence and conduction band are primarily filled by O 2s and Zn 4s, respectively. The GGA+U approach is found to improve the calculated band gaps and correct the position of Zn 3d state below Valence Band Maximum (VBM). From GGA+U, the band gaps for W-ZnO, ZB-ZnO, and RS-ZnO are 1.12 eV, 1.00 eV, and 1.11 eV, respectively.

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Periodical:

Advanced Materials Research (Volume 1112)

Pages:

41-44

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.1112.41

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Online since:

July 2015

Authors:

Yudi Darma*, Freddy Giovanni Setiawan, Muhammad Aziz Majidi, Andrivo Rusydi

Keywords:

Density Functional Theory, GGA+U, Hubbard Potential, Hybridization

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© 2015 Trans Tech Publications Ltd. All Rights Reserved

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References

[1] T.S. Herng, et al, Mutual Ferromagnetic–Ferroelectric Coupling in Multiferroic Copper-Doped ZnO, Adv. Mater. 23 (2011) 1635-1640.

DOI: 10.1002/adma.201004519

Google Scholar

[2] F.G. Setiawan, Y. Darma, Simulasi dan Pemodelan Struktur Pita Elektronik Material ZnO dengan Metode Berbasis DFT, will be published on Proc. of National Seminar Materials (2014).

Google Scholar

[3] P. Giannozzi, et al, QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 21 (2009) 395502.

Google Scholar

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

DOI: 10.1103/physrevlett.77.3865

Google Scholar

[5] A.S. Mohammadi, S.M. Baizaee, H. Salehi, Density Functional Approach to Study Electronic Structure of ZnO Single Crystal, World Applied Sciences Journal 14 (2011) 1530-1536.

Google Scholar

[6] H. Dixit, et al, The quasiparticle band structure of zincblende and rocksalt ZnO, J. Phys.: Condens. Matter 22 (2010) 125505.

DOI: 10.1088/0953-8984/22/12/125505

Google Scholar

[7] N.N. Lathiotakis, A.N. Andriotis, M. Menon, Codoping: A possible pathway for inducing ferromagnetism in ZnO, Phys. Rev. B 78 (2008) 193311.

DOI: 10.1103/physrevb.78.193311

Google Scholar

[8] G.C. Zhou, et al, First-principle study on bonding mechanism of ZnO by LDA + U method, Phys. Lett. A 368 (2007) 112-116.

Google Scholar

[9] R.A. Powell, W.E. Spicer, J.C. McMenamin, Location of the Zn 3d States in ZnO, Phys. Rev. Lett. 27 (1971) 97.

Google Scholar

[10] D.W. Langer, C.J. Vesely, Electronic Core Levels of Zinc Chalcogenides, Phys. Rev. B 2 (1970) 4885.

DOI: 10.1103/physrevb.2.4885

Google Scholar