Issue 37, 2015

Enhanced photocatalytic activities of Bi2WO6 by introducing Zn to replace Bi lattice sites: a first-principles study

Abstract

The geometry structure, electronic structure, and band edge positions of Zn-doped Bi2WO6 have been studied using a first-principles method. Bi1.75Zn0.25WO6 has a high quantum efficiency (QE) caused by the large mobility along different orientations and the efficient photogenerated-electron trap. It exhibits an enhanced visible-light absorption capability (α) due to the large increase of the density of electrons in the valence band maximum (VBM) and decrease in the band gap. The interactions are both strengthened between layers and among atoms within (Bi2O2)n layers. These strengthened interactions induce an enhanced stereochemically active Bi lone pair effect, which is identified as the cause of its unique electronic structure. Furthermore, the valence band (VB) and conduction band (CB) edges of Zn-doped Bi2WO6 are slightly shifted upwards. This indicates that the dominant active species during photocatalytic reaction for Bi1.75Zn0.25WO6 are not only hole and electron but also ˙O2 ion and ˙OH radical.

Graphical abstract: Enhanced photocatalytic activities of Bi2WO6 by introducing Zn to replace Bi lattice sites: a first-principles study

Supplementary files

Article information

Article type
Paper
Submitted
12 Feb 2015
Accepted
16 Mar 2015
First published
16 Mar 2015

RSC Adv., 2015,5, 29058-29065

Enhanced photocatalytic activities of Bi2WO6 by introducing Zn to replace Bi lattice sites: a first-principles study

F. Ren, J. Zhang and Y. Wang, RSC Adv., 2015, 5, 29058 DOI: 10.1039/C5RA02735G

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