Computational investigation of the co-doping effect of sulphur and nitrogen on the electronics of CsTaWO6

Liuxie Liu, Laicai Li, Quan Li, Chenghua Sun

Research output: Contribution to journalArticleResearchpeer-review

Abstract

CsTaWO6 is a typical AMWO6-type compound and the photocatalysis of the pure and doped phases has been extensively studied experimentally. In this work, the electronic structures of sulphur (S) and nitrogen (N) co-doped CsTaWO6 have been studied in the framework of density functional theory, in particular the S/N co-doping effect has been investigated. It is found that, (i) S/N co-dopants prefer to be separated; (ii) middle-gap states are introduced by N[sbnd] and S-dopant at the edges of valence band and conduction band; and (iii) Co-doping not only narrows the band gap, but also promotes the separation of photo-excited electrons and holes. Feature (iii) has been identified as a key reason why S/N co-doped CsTaWO6 is more efficient in photocatalytic water-splitting. A general doping strategy has been further suggested: co-dopants which can dominate the frontier states and favour to be separated can offer excellent photocatalysis performance.

Original languageEnglish
Pages (from-to)71-76
Number of pages6
JournalJournal of Materiomics
Volume3
Issue number1
DOIs
Publication statusPublished - 1 Mar 2017

Keywords

  • CsTaWO
  • Density functional theory
  • Doping
  • Photocatalysis

Cite this

Liu, Liuxie ; Li, Laicai ; Li, Quan ; Sun, Chenghua. / Computational investigation of the co-doping effect of sulphur and nitrogen on the electronics of CsTaWO6. In: Journal of Materiomics. 2017 ; Vol. 3, No. 1. pp. 71-76.
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Computational investigation of the co-doping effect of sulphur and nitrogen on the electronics of CsTaWO6. / Liu, Liuxie; Li, Laicai; Li, Quan; Sun, Chenghua.

In: Journal of Materiomics, Vol. 3, No. 1, 01.03.2017, p. 71-76.

Research output: Contribution to journalArticleResearchpeer-review

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