中国物理B ›› 2009, Vol. 18 ›› Issue (7): 2945-2952.doi: 10.1088/1674-1056/18/7/055

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Electronic structure and optical properties of Nb-doped Sr2TiO4 by density function theory calculation

贠江妮, 张志勇   

  1. School of Information Science and Technology, Northwest University, Xi'an 710127, China
  • 收稿日期:2008-11-30 修回日期:2008-12-17 出版日期:2009-07-20 发布日期:2009-07-20
  • 基金资助:
    Project supported by the Natural Science Foundation of ShaanXi Province of China (Grant No 2005F06) and Northwest University (NWU) Graduate Innovation and Creativity Funds (Grant No 08YZZ47).

Electronic structure and optical properties of Nb-doped Sr2TiO4 by density function theory calculation

Yun Jiang-Ni(贠江妮)† and Zhang Zhi-Yong(张志勇)‡   

  1. School of Information Science and Technology, Northwest University, Xi'an 710127, China
  • Received:2008-11-30 Revised:2008-12-17 Online:2009-07-20 Published:2009-07-20
  • Supported by:
    Project supported by the Natural Science Foundation of ShaanXi Province of China (Grant No 2005F06) and Northwest University (NWU) Graduate Innovation and Creativity Funds (Grant No 08YZZ47).

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摘要： This paper investigates the effect of Nb doping on the electronic structure and optical properties of Sr2TiO4 by the first-principles calculation of plane wave ultra-soft pseudo-potential based on density functional theory (DFT). The calculated results reveal that due to the electron doping, the Fermi level shifts into conduction bands(CBs) for Sr2NbxTi1-xO4 with x=0.125 and the system shows n-type degenerate semiconductor features. Sr2TiO4 exhibits optical anisotropy in its main crystal axes, and the c-axis shows the most suitable crystal growth direction for obtaining a wide transparent region. The optical transmittance is higher than 90% in the visible range for Sr2Nb0.125Ti0.875O4.

Abstract: This paper investigates the effect of Nb doping on the electronic structure and optical properties of Sr2TiO4 by the first-principles calculation of plane wave ultra-soft pseudo-potential based on density functional theory (DFT). The calculated results reveal that due to the electron doping, the Fermi level shifts into conduction bands(CBs) for Sr2NbxTi1-xO4 with x=0.125 and the system shows n-type degenerate semiconductor features. Sr2TiO4 exhibits optical anisotropy in its main crystal axes, and the c-axis shows the most suitable crystal growth direction for obtaining a wide transparent region. The optical transmittance is higher than 90% in the visible range for Sr2Nb0.125Ti0.875O4.

Key words: density functional theory, Sr2TiO4, Nb-doping, electronic structure

中图分类号:  (Semiconductor compounds)

  • 71.20.Nr
71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 61.72.up (Other materials) 78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))