First Principle Calculation of Electronic Structure and Optical Properties of ZnNb2-xTaxO6 (x=0-2.0)

被引：0

作者：

Yan Y.-X. ^{[1
]}

Wang F. ^{[1
]}

Li F.-S. ^{[1
]}

Zhang J.-X. ^{[2
]}

Wang H.-C. ^{[1
]}

Huang Y.-F. ^{[1
]}

Shen J.-Q. ^{[1
]}

Luo Z.-J. ^{[1
]}

Gao H.-R. ^{[1
]}

机构：

[1] College of Chemistry and Environmental Science, Qujing Normal University, Qujing

[2] College of Teacher Education, Qujing Normal University, Qujing

来源：

Yan, Yu-Xing (58536437@qq.com) | 1600年 / Editorial Office of Chinese Optics卷 / 41期

关键词：

Electrobic structure; First-principles; Optical properties; ZnNb[!sub]2[!/sub]O[!sub]6[!/sub;

D O I：

10.3788/fgxb20204101.0038

中图分类号：

学科分类号：

摘要：

According to the pseudopotential plane-wave method of first-principles calculation based on the DFT, we investigate the electronic structures and optical properties of ZnNb2O6 doped by tantalum with different concentrations, and their relationship is theoretically analyzed. The dielectric function and complex refractive, reflectivity, and absorption coefficents of ZnNb2-xTaxO6 (x=0-2.0) dominated by electron interband transitions are analyzed in terms of the precisely calculated band structure and density of satates. The results indicate that: (1)ZnNb2-xTaxO6 (x=0-2.0) is a indirect semiconductor and the band gap is 3.51-2.916 eV. the conduction band edge moves in the direction of the Fermi level after being doped. The density of states is mainly composed of O 2p, Zn 3d, Nb 4d and Ta 5d orbitis. (2)The valences electronic state of ZnNb2-xTaxO6 (x=0-2.0) is asymmetric and has a strong local area characteristic. These have an important influence on the electronic structure and the bonding chararcteristics of ZnNb2-xTaxO6 (x=0-2.0). (3)The calculation of the dielectric function reveals that ZnNb2-xTaxO6 (x=0-2.0) is anisotropic, the biggest peak of absorption will fluctuate narrowly around 3.02×105 cm-1, the extinction coefficient shows strong absorption characteristic near the band edge, and the mechanism of the electric and optical properties of ZnNb2-xTaxO6 (x=0-2.0) dominated by electron inter-band transitions are analyzed in terms of calculated band structure and desity of states, which provides theoretical basis for developing novel functional materials with high performance to be used in optoelectronic devices. © 2020, Science Press. All right reserved.

引用

页码：38 / 47

页数：9

共 30 条

[1] Zhang Y.C., Yue Z.X., Gui Z.L., Et al., Effects of CaF2 addition on the microstructure and microwave dielectric properties of ZnNb2O6 ceramics, Ceram. Int., 29, 5, pp. 555-559, (2003)
[2] Ngamjarurojana A., Khamman O., Yimnirun R., Et al., Effect of calcination conditions on phase formation and particle size of zinc niobate powders synthesized by solid-state reaction, Mater. Lett., 60, 23, pp. 2867-2872, (2006)
[3] Xu D.P., Liu Y., Zhou Q., Et al., Optical phonon behaviors of columbite ZnNb2O6 single crystal, J. Alloys Compd., 618, pp. 694-699, (2015)
[4] Neurgaonkar R.R., Cory W.K., Oliver J.R., Et al., Growth and ferroelectric properties of tungsten bronze Sr2-xCaxNaNb5O15 single crystals, Mater. Res. Bull., 23, 10, pp. 1459-1467, (1988)
[5] Neurgaonkar R.R., Nelson J.G., Oliver J.R., Ferroelectric properties of the tungsten bronze M6 2+M2 4-Nb8O30 solid solution systems, Mater. Res. Bull., 27, 6, pp. 677-684, (1992)
[6] Xu Y.H., Ferroelectric and Piezoelectric Materials, (1978)
[7] Zhang Y.C., Microwave Dielectric Ceramics of Niobate Tantalate, (2005)
[8] Lee H.J., Kim I.T., Hong K.S., Dielectric properties of AB2O6 compounds at microwave frequencies (A=Ca, Mg, Mn, Co, Ni, Zn, and B=Nb, Ta), Jpn. J. Appl. Phys., 36, 10, pp. L1318-L1320, (1997)
[9] Feng X.Y., Wang P.J., Zhang C.W., Et al., First-principle study on optical properties of ZnO doped with In, J. Synth. Cryst., 40, 2, pp. 517-521, (2011)
[10] Zhang Y.C., Li L.T., Yue Z.X., Et al., Effects of additives on microstructures and microwave dielectric properties of ZnNb2O6 ceramics, Mat. Sci. Eng. B, 99, 1-3, pp. 282-285, (2003)

← 1 2 3 →