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Band gap engineering in BiNbO4 for visible-light photocatalysis
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10.1063/1.4709488
/content/aip/journal/apl/100/18/10.1063/1.4709488
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/18/10.1063/1.4709488

Figures

Image of FIG. 1.
FIG. 1.

Crystal structure of bulk pristine BiNbO4; Bi, Nb, and O atoms are represented by purple, light green, and red spheres, respectively.

Image of FIG. 2.
FIG. 2.

Total and partial density of states (DOS) of pure BiNbO4. The Fermi level is set to 0 eV.

Image of FIG. 3.
FIG. 3.

The calculated DOS for (a) S, (b) N, (c) C doped BiNbO4 compared with the pure BiNbO4; the DOSs for doped BiTaO4 are shifted so that the peaks of the O 2s states (at the farthest site from the dopant) are aligned with each other. Pure and doped TDOS are represented by black and red curves; the vertical lines indicate the Fermi levels.

Image of FIG. 4.
FIG. 4.

Local atomic structure of (a) pristine and (b) (N-N) co-doped BiNbO4. In (a) the distance between O1 and O2 is 2.99 Å, and in (b) the N-N bond length is 1.40 Å. Bi, Nb, O, and N atoms are represented by violet, light cyan, red, and blue spheres, respectively.

Image of FIG. 5.
FIG. 5.

The total and partial DOS of (a) (N-N), (b) (C-S), (c) (N-S), and (d) (N-C) co-doped BiNbO4 which is compared with the pure system. Pure and doped TDOS are represented by black and red plots. The vertical dashed lines represent the Fermi levels of each system.

Image of FIG. 6.
FIG. 6.

Optical absorption plots for C, S, (N-N), and (C-S) doped BiNbO4 which is compared with pure BiNbO4.

Tables

Generic image for table
Table I.

The formation energies (Ef), relative binding energies (Eb), and band gaps (Eg) of different doped BiNbO4.

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/content/aip/journal/apl/100/18/10.1063/1.4709488
2012-04-30
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Band gap engineering in BiNbO4 for visible-light photocatalysis
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/18/10.1063/1.4709488
10.1063/1.4709488
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