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- Title
Band engineering of ZnS by codoping for visible-light photocatalysis.
- Authors
Wan, Hui; Xu, Liang; Huang, Wei-Qing; Huang, Gui-Fang; He, Chao-Ni; Zhou, Jia-Hui; Peng, P.
- Abstract
Codoping is demonstrated as an efficient approach to narrow the band gap of ZnS and enhance its photocatalytic activity. Herein, we perform the density-function theory calculations of ZnS by codoping of X (N, F) with transition metals (TM = V, Cu). The band gap is reduced in four different types of codoped ZnS. In particular, CuF codoping, a charge-compensated donor-acceptor pair, leads to an about 32 % reduction of the energy gap, thus extending the absorption edge to visible-light region. The band gap reduction is due to the upshift of the top valence band comprised with the delocalized hybridizing levels of Cu 3d and S 3p states, and the downshift of the bottom conduction band consisting of F 2s states. Moreover, the larger value of m*/ m* in CuF-ZnS would result in a lower recombination rate of the electron-hole pairs. Both band gap reduction and low recombination rate are critical elements for efficient light-to-current conversion in codoped ZnS. These findings raise the prospect of using codoped ZnS with specifically engineered electronic properties in a variety of photocatalytic applications.
- Subjects
ZINC sulfide; DOPING agents (Chemistry); PHOTOCATALYSIS; BAND gaps; DENSITY functional theory; ELECTRON pairs
- Publication
Applied Physics A: Materials Science & Processing, 2014, Vol 116, Issue 2, p741
- ISSN
0947-8396
- Publication type
Article
- DOI
10.1007/s00339-014-8580-3