Density functional study of X monodoped and codoped (X=C, N, S, F) anatase TiO2

@article{Dong2013DensityFS,
  title={Density functional study of X monodoped and codoped (X=C, N, S, F) anatase TiO2},
  author={Pengyu Dong and Huanhuan Pei and Qinfang Zhang and Yuhua Wang},
  journal={arXiv: Materials Science},
  year={2013}
}
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References

SHOWING 1-10 OF 33 REFERENCES

Theory of Carbon Doping of Titanium Dioxide

Recent experimental studies have determined that carbon doping dramatically improves the photocatalytic activity of TiO2 in the visible-light region. Using density functional theory (DFT)…

Density Functional Characterization of the Band Edges, the Band Gap States, and the Preferred Doping Sites of Halogen-Doped TiO2

First-principles density functional theory (DFT) electronic structure calculations were carried out for model halogen-doped anatase TiO2 structures to evaluate the effect of halogen doping on the…

The Nature of Defects in Fluorine-Doped TiO2

Fluorine-doped titanium dioxide was prepared via sol−gel synthesis and subsequent calcination in air. The presence of fluorine in the lattice induces the formation of reduced Ti3+ centers that…

Understanding Photocatalytic Activity of S- and P-Doped TiO2 under Visible Light from First-Principles

Substitutional S- and P-doped anatase and rutile TiO2 crystals have been investigated by first-principles calculations on the basis of density functional theory (DFT). The results obtained show tha...

Design of narrow-gap TiO2: a passivated codoping approach for enhanced photoelectrochemical activity.

It is proposed that the band edges of TiO2 can be modified by passivated codopants such as (Mo+C) to shift the valence band edge up significantly, while leaving the conduction band edge almost unchanged, thus satisfying the stringent requirements.

Band gap narrowing of titanium dioxide by sulfur doping

Titanium dioxide (TiO2) doped with sulfur (S) was synthesized by oxidation annealing of titanium disulfide (TiS2). According to the x-ray diffraction patterns, TiS2 turned into anatase TiO2 when…

Design of shallow acceptors in ZnO: First-principles band-structure calculations

p-type doping is a great challenge for the full utilization of ZnO as short-wavelength optoelectronic material. Due to a large electronegative characteristic of oxygen, the ionization energy of…

New insights into the origin of visible light photocatalytic activity of nitrogen-doped and oxygen-deficient anatase TiO2.

These ab initio calculations reveal that the optical absorption of nitrogen-doped TiO2 in the visible light region is primarily located between 400 and 500 nm, while that of oxygen-deficientTiO2 is mainly above 500 nm.

Synthesis, Characterization, Electronic Structure, and Photocatalytic Activity of Nitrogen-Doped TiO2 Nanocatalyst

Nitrogen-doped TiO2 (N−TiO2) nanocatalyst with spherical shape and homogeneous size has been synthesized through a chemical method using TiCl3 as precursor. The light absorption onset shifts from 380…

Photocatalytic Activity of a TiO2 Photocatalyst Doped with C4+ and S4+ Ions Having a Rutile Phase Under Visible Light

C4+ and S4+-codoped titanium dioxide (TiO2) having a rutile phase was prepared. By doping C4+ and S4+ ions into a TiO2 lattice, the absorption edge of rutile TiO2 powder was largely shifted from 400…