First-principles study on the electronic structures and optical properties of Mg, Ni-doped ZnV_2O_4

The band structure, Density of States, optical properties of intrinsic and Mg, Ni-doped ZnV_2O_4 have been simulated by Materials Studio software based on density functional theory (DFT). The results show that intrinsic ZnV_2O_4 is a semiconductor material with indirect optical transition. The band gap increases after doping Mg or Ni. The magnetic properties of doped ZnV_2O_4 decrease, which has a certain theoretical significance for exploring the magnetic transformation of ZnV_2O_4 and the existence of nickel-vanadium compounds. The calculation results of optical properties show that ZnV_2O_4 is a kind of low dielectric material with low absorption coefficient and refractive index in the visible region, which is mainly characterized by ultraviolet absorption. After doping, the absorption and photoconductivity of ZnV_2O_4 were increased in the visible region. Therefore, this provides a theoretical guidance for improving the photoelectric properties of ZnV_2O_4.

關鍵字

ZnV_2O_4 ； doping ； electronic structure ； optical properties ； first-principles

參考文獻

F.K. Butt, T. Muhammad, et al. Synthesis of novel ZnV2O4 hierarchical nanospheres and their applications as electrochemical supercapacitor and hydrogen storage material[J]. ACS applied materials & interfaces, 2014, 6(16):13635.

L.F. Xiao, Y.Q. Zhao, et al. Clewlike ZnV2O4 hollow spheres: nonaqueous sol-gel synthesis, formation mechanism, and lithium storage properties[J]. Chemistry (Weinheim an der Bergstrasse, Germany), 2009, 15(37).

S. Kondo, D.C. Johnston, et al. LiV2O4: A Heavy Fermion Transition Metal Oxide[J]. Physical Review Letters, 78 (1997) 3729-3732.

K.I. Matsuno, T. Katsufuji, S. Mori, et al. Charge Ordering in the Geometrically Frustrated Spinel AlV2O4[J]. Journal of the Physical Society of Japan, 2001, 70(6):1456-1459.

E.G. Moshopoulou. Superconductivity in the Spinel Compound LiTi2O4[J]. Journal of the American Ceramic Society, 1999, 82.

延伸閱讀

Lin, H. J., & Wu, H. C. (2014). Electronic Structure and Optical Properties of N/Si-Codoped Anatase TiO_2 Evaluated Using First Principles Calculations. International Journal of Photoenergy, 2014(), 563-569-068. https://doi.org/10.1155/2014/342132
郭信宏（2009）。Synthesis and Characterization of M2+ (M = Mn, Co) Doped ZnO Diluted Magnetic Semiconductor Materials〔碩士論文，國立虎尾科技大學〕。華藝線上圖書館。https://www.airitilibrary.com/Article/Detail?DocID=U0028-0704200923431000
劉書豪（2011）。The Studies of Electrochemical Capacity Properties of Ni(OH)2 Thin Film by Electrochemical Deposition〔碩士論文，大同大學〕。華藝線上圖書館。https://www.airitilibrary.com/Article/Detail?DocID=U0081-3001201315112012
Perenlei, G., Alarco, J. A., Talbot, P. C., & Martens, W. N. (2015). Electronic Structure Studies and Photocatalytic Properties of Cubic Bi_(1.5)ZnNb_(1.5)O_7. International Journal of Photoenergy, 2015(), 840-850-092. https://doi.org/10.1155/2015/575376
Mustafa, L., Anjum, S., Waseem, S., Zia, R., Choudhry, R., Ramay, S. M., Mahmood, A., Atiq, S., & Khan, S. U. D. (2014). Investigation of Structural, Magnetic, and Optical Properties of ZnO Codoped with Co and Cd. Advances in Condensed Matter Physics, (2014), 55-60. https://doi.org/10.1155/2014/362864

國際替代計量

First-principles study on the electronic structures and optical properties of Mg, Ni-doped ZnV_2O_4

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