Effect on Electron Structure and Magneto-Optic Property of Heavy W-Doped Anatase TiO2

The spin or nonspin state of electrons in W-doped anatase TiO2 is very difficult to judge experimentally because of characterization method limitations. Hence, the effect on the microscopic mechanism underlying the visible-light effect of W-doped anatase TiO2 through the consideration of electronic...

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Bibliographic Details
Published in:PloS one 2015-05, Vol.10 (5), p.e0122620-e0122620
Main Authors: Hou, Qingyu, Zhao, Chunwang, Guo, Shaoqiang, Mao, Fei, Zhang, Yue
Format: Article
Language:English
Subjects:
Absorption spectra
Anatase
Bonding strength
Catalysis
Chemical bonds
Conduction
Density functional theory
Dilution
Doping
Electron effects
Electron spin
Electronic structure
Electronics industry
Electrons
Energy
Light
Magnetic properties
Magnetic semiconductors
Magnets - chemistry
Models, Molecular
Optimization
Photocatalysis
Photochemical Processes
Polarizability
Principles
Quantum Theory
Science
Spectrophotometry
Theory
Titanium - chemistry
Titanium dioxide
Tungsten - chemistry
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Summary:The spin or nonspin state of electrons in W-doped anatase TiO2 is very difficult to judge experimentally because of characterization method limitations. Hence, the effect on the microscopic mechanism underlying the visible-light effect of W-doped anatase TiO2 through the consideration of electronic spin or no-spin states is still unknown. To solve this problem, we establish supercell models of W-doped anatase TiO2 at different concentrations, followed by geometry optimization and energy calculation based on the first-principle planewave norm conserving pseudo-potential method of the density functional theory. Calculation results showed that under the condition of nonspin the doping concentration of W becomes heavier, the formation energy becomes greater, and doping becomes more difficult. Meanwhile, the total energy increases, the covalent weakens and ionic bonds strengthens, the stability of the W-doped anatase TiO2 decreases, the band gap increases, and the blue-shift becomes more significant with the increase of W doping concentration. However, under the condition of spin, after the band gap correction by the GGA+U method, it is found that the semimetal diluted magnetic semiconductors can be formed by heavy W-doped anatase TiO2. Especially, a conduction electron polarizability of as high as near 100% has been found for the first time in high concentration W-doped anatase TiO2. It will be able to be a promising new type of dilute magnetic semiconductor. And the heavy W-doped anatase TiO2 make the band gap becomes narrower and absorption spectrum red-shift.
ISSN:1932-6203
1932-6203
DOI:10.1371/journal.pone.0122620