We found a match
Your institution may have access to this item. Find your institution then sign in to continue.
- Title
Effects of Substitution of Aliovalent N<sup>3-</sup> and Cl<sup>-</sup> Ions in Place of O<sup>2-</sup> in ZnO: Properties of ZnO<sub>1-x-y</sub>N<sub>x</sub>Cl<sub>y</sub> (x, y = 0.0-0.5).
- Authors
Lingampalli, Srinivasa Rao; Prasad, Suchitra; Manjunath, Krishnappa; Ayyub, Mohd Monis; Vishnoi, Pratap; Waghmare, Umesh V.; Rao, C. N. R.
- Abstract
Aliovalent anion substitution in metal oxides and other inorganic materials has a remarkable effect on the electronic structures of these materials as recently demonstrated in N- and F-cosubstituted ZnO. We have examined ZnO where O is partially substituted with N and Cl and found significant changes in the bond lengths by single-crystal X-ray crystallography in the case of ZnO0.6N0.2Cl0.2. Moderate substitution of N and Cl brings the band gap of ZnO down to 1.93 eV and ren-ders ZnO coloured. These materials are photocatalytically active for hydrogen production. Complete substitution of O by N and Cl results in Zn2NCl, a colourless insulator. First-principles calculations have shown how the presence of a band originating from N-2p states occupying the top of the valence band is responsible for the reduction in the band gap in ZnO. The calculations have also thrown light on the stability and electronic structures of the N- and Cl-cosubstituted ZnO compounds.
- Subjects
NITROGEN chlorides; IONS; ZINC oxide; METALLIC oxides; INORGANIC compounds; X-ray crystallography
- Publication
European Journal of Inorganic Chemistry, 2017, Vol 2017, Issue 17, p2377
- ISSN
1434-1948
- Publication type
Article
- DOI
10.1002/ejic.201700007