Electronic structure and optical properties of In-doped SrTiO3 by density function theory
Zhang Zhi-Yong(张志勇)a)†, Yun Jiang-Ni(贠江妮)a), and Zhang Fu-Chun(张富春)a)b)
a Information Science and Technology Institution, Northwest University, Xi'an 710069, China; b College of Physics & Electronic Information, Yan'an University, Yan'an 716000, China
Abstract The effect of In doping on the electronic structure and optical properties of SrTiO$_{3}$ is investigated by the first-principles calculation of plane wave ultra-soft pseudo-potential based on the density function theory (DFT). The calculated results reveal that due to the hole doping, the Fermi level shifts into valence bands (VBs) for SrTi$_{1-x}$In$_{x}$O$_{3 }$ with $x=0.125$ and the system exhibits p-type degenerate semiconductor features. It is suggested according to the density of states (DOS) of SrTi$_{0.875}$In$_{0.125}$O$_{3}$ that the band structure of p-type SrTiO$_{3}$ can be described by a rigid band model. At the same time, the DOS shifts towards high energies and the optical band gap is broadened. The wide band gap, small transition probability and weak absorption due to the low partial density of states (PDOS) of impurity in the Fermi level result in the optical transparency of the film. The optical transmittance of In doped SrTiO$_{3}$ is higher than 85% in a visible region, and the transmittance improves greatly. And the cut-off wavelength shifts into a blue-light region with the increase of In doping concentration.
Received: 19 December 2006
Revised: 28 February 2007
Accepted manuscript online:
Fund: Project supported by
the Natural Science Foundation of Shaanxi Province, China (Grant No
2005F06).
Cite this article:
Zhang Zhi-Yong(张志勇), Yun Jiang-Ni(贠江妮), and Zhang Fu-Chun(张富春) Electronic structure and optical properties of In-doped SrTiO3 by density function theory 2007 Chinese Physics 16 2791
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