Influence of Pressure on Structural, Optical and Electronic Properties of As-ZnO

Ling Ping Xiao; Yun Qin Liu; Li Zeng

doi:10.4028/www.scientific.net/KEM.807.110

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HomeKey Engineering MaterialsKey Engineering Materials Vol. 807Influence of Pressure on Structural, Optical and...

Influence of Pressure on Structural, Optical and Electronic Properties of As-ZnO

Abstract:

First-principles calculations are performed to study the electronic structures and optical properties of the As-doped ZnO under pressure up to 8 GPa. After doped, the electron density difference demonstrates the considerable electron charge density redistribution, which induces the effect of As-doped ZnO to increase the charge overlap between atoms. Moreover, as the pressure increases, the conduction and valence band shift to lower and higher energies, respectively. The shifts of the conduction and valence band result in a decreasing band gap. Additionally, the calculated optical constants of As-doped ZnO under pressure are also presented. Keywords: high pressure; As-doped ZnO; optical properties, Density functional theory.

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Key Engineering Materials (Volume 807)

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110-114

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https://doi.org/10.4028/www.scientific.net/KEM.807.110

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Online since:

June 2019

Authors:

Ling Ping Xiao*, Yun Qin Liu, Li Zeng

Keywords:

As-Doped ZnO, Density Functional Theory, High Pressure, Optical Properties

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References

[1] D. C.Look, D. C.Reynolds, J. W.Hemsky, R. L. Jones, and J. R. Sizelove, Appl. Phys. Lett. 75 (1999) 811.

Google Scholar

[2] M. H. Huang, S. Mao, H. Feick, H. Yan, Y. Wu, H. Kind, E. Weber, R. Russo, and P. Yang, Science 292 (2001) 1897.

DOI: 10.1126/science.1060367

Google Scholar

[3] D. C. Look, Mater. Sci. Eng.: B 80 ( 2001 ) 383.

Google Scholar

[4] Q. A. Xu, J. W. Zhang, K. R. Ju, X. D. Yang, and X. Hou, J. Cryst. Growth 289 (2006 ) 44.

Google Scholar

[5] T. Prabhakar, L. Dai, L. Zhang, R. Yang, L. Li, T. Guo, and Y. Yan, J. Appl. Phys. 115 ( 2014 ) 083702.

Google Scholar

[6] Y. Wang, W. Tang, J. Liu, and L. Zhang, Appl. Phys. Lett. 106(13) (2015 ) 162101.

Google Scholar

[7] L. C. Chen, Y. J. Tu, Y. S. W, R. S. Kan, and C. M. Huang, J. Photochem. Photobiol. A: Chem. 199, (2008) 170.

Google Scholar

[8] B. J. Nagare, S. Chacko, and D. G. Kanhere, J. Phys. Chem. A114, (2010) 2689.

Google Scholar

[9] M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter.14, (2002) 2714.

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

Google Scholar

[10] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, (1996) 3865.

Google Scholar

[11] J. P. Perdew, and Y. Wang, Phys. Rev. B: Condens. Matter Mater. Phys. 45, (1992) 13244.

Google Scholar

[12] J. L. Lyons, A. Janotti, and C. G. Van de Walle, Appl. Phys. Lett. 95, (2009) 252105.

Google Scholar