| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Effect of In-Doping on Electronic Structure and Optical Properties of Sr2TiO4 |
| YUN Jiang-Ni1, ZHANG Zhi-Yong1, YAN Jun-Feng1, ZHANG Fu-Chun2 |
| 1School of Information Science and Technology, Northwest University, Xi'an 7101272College of Physics and Electronic Information, Yan'an University, Yan'an 716000 |
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| Cite this article: |
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YUN Jiang-Ni, ZHANG Zhi-Yong, YAN Jun-Feng et al 2009 Chin. Phys. Lett. 26 067102 |
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Abstract The effect of In doping on the electronic structure and optical properties of Sr2TiO4 is investigated by a first-principles calculation of plane wave ultrasoft pseudopotentials based on density functional theory. The calculated results reveal that corner-shared TiO6 octahedra dominate the main electronic properties of Sr2TiO4 and the covalency of the Ti-O(1) bond in the ab plane is stronger than that of the Ti-O(2) bond along the c-axis. After In doping, there is a little lattice expansion in Sr2In0.125Ti0.875O4 and the interaction between the Ti-O bond near the impurity In atom is weakened. The binding energies of Sr2TiO4 and Sr2In0.125Ti0.875O4 estimated from the electronic structure calculations indicate that the crystal structure of Sr2In0.125Ti0.875O4 is still stable after doping, but its stability is lower than that of undoped Sr2TiO4. Moreover, the valence bands (VBs) of the Sr2In0.125Ti0.875O4 system consist of O 2p and In 4d states, and the mixing of O 2p and In 4d states makes the top VBs shift significantly to high energies, resulting in visible light absorption. The adsorption of visible light is of practical importance for the application of Sr2TiO4 as a photocatalyst.
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| Keywords:
71.15.Mb
71.20.-b
78.20.Ci
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Received: 25 December 2008
Published: 01 June 2009
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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78.20.Ci
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(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
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