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Tungsten oxides. I. Effects of oxygen vacancies and doping on electronic and optical properties of different phases of
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10.1063/1.3505688
/content/aip/journal/jap/108/9/10.1063/1.3505688
http://aip.metastore.ingenta.com/content/aip/journal/jap/108/9/10.1063/1.3505688

Figures

Image of FIG. 1.
FIG. 1.

The unit cells of different phases of . The larger gray balls stand for tungsten atoms, while the smaller dark balls indicate oxygen atoms.

Image of FIG. 2.
FIG. 2.

The band structures of different phases of . Zero at the energy scale corresponds to the Fermi energy.

Image of FIG. 3.
FIG. 3.

The absorption coefficients of different phases of vs photon energy in the energy range near the gap region. The average values of the absorption coefficient for different light polarizations are plotted.

Image of FIG. 4.
FIG. 4.

The band structures of with and without an oxygen vacancy. The vac1, vac2, vac3, vac4, vac5, and vac6 cases indicate the formation of an oxygen vacancy in one of the corresponding oxygen atom types in according to Ref. 7. Zero at the energy scale corresponds to the Fermi energy.

Image of FIG. 5.
FIG. 5.

The absorption coefficients of with and without an oxygen vacancy vs photon energy in the energy range near the gap region. The vac1, vac2, vac3, vac4, vac5, and vac6 cases correspond to the ones described in Fig. 4. The average values of the absorption coefficient for different light polarizations are plotted.

Image of FIG. 6.
FIG. 6.

The band structures of , , and . Zero at the energy scale corresponds to the Fermi energy.

Image of FIG. 7.
FIG. 7.

The absorption coefficients of , , and vs photon energy in the energy range near the gap region. The average values of the absorption coefficient for different light polarizations are plotted.

Image of FIG. 8.
FIG. 8.

The band structures of doped by sulfur. The S1, S3, and S5 cases indicate the substitution site of the oxygen atom in according to Ref. 7. Zero at the energy scale corresponds to the Fermi energy.

Image of FIG. 9.
FIG. 9.

The absorption coefficients of doped by sulfur vs photon energy in the energy range near the gap region. The S1, S3, and S5 cases correspond to the ones described in Fig. 8. The average values of the absorption coefficient for different light polarizations are plotted.

Tables

Generic image for table
Table I.

Experimental and theoretical lattice parameters (, , in Å, and angles , , and ), the band gap ( in eV), and total energy per formula unit ( in eV/f.u.) of different phases of .

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/content/aip/journal/jap/108/9/10.1063/1.3505688
2010-11-11
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Tungsten oxides. I. Effects of oxygen vacancies and doping on electronic and optical properties of different phases of WO3
http://aip.metastore.ingenta.com/content/aip/journal/jap/108/9/10.1063/1.3505688
10.1063/1.3505688
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