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

doi:10.1088/1674-1056/18/7/055

Abstract

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 Sr₂Nb_xTi_1-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 Sr₂Nb_0.125Ti_0.875O₄.

Keywords: density functional theory Sr₂TiO₄ Nb-doping electronic structure

Received: 30 November 2008
Revised: 17 December 2008
Accepted manuscript online:

PACS:	71.20.Nr	(Semiconductor compounds)
	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))

Fund: 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).

Cite this article:

Yun Jiang-Ni(贠江妮) and Zhang Zhi-Yong(张志勇) Electronic structure and optical properties of Nb-doped Sr₂TiO₄ by density function theory calculation 2009 Chin. Phys. B 18 2945

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

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