4.7 Article

Bandgap engineering and charge separation in two-dimensional GaS-based van der Waals heterostructures for photocatalytic water splitting

Journal

APPLIED SURFACE SCIENCE
Volume 439, Issue -, Pages 374-379

Publisher

ELSEVIER
DOI: 10.1016/j.apsusc.2017.12.049

Keywords

GaS monolayer; VdW heterostructure; Photocatalysis; Water splitting; Hybrid density functional theorya

Funding

  1. National Natural Science Foundation of China [11645002, 10904125]
  2. Natural Science Foundation of Chongqing [CSTC-2011BA6004, CSTC-2008BB4253]
  3. Fundamental Research Funds for the Central Universities [XDJK2017C062]

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dimensional (2D) gallium sulfide (GaS), hexagonal boron nitride (h-BN) and graphitic carbon nitride (g-C3N4) have been fabricated and expected to be promising photocatalysts under ultraviolet irradiation. Here, we employ hybrid density functional calculations to explore the potential of the 2D GaS-based heterojunctions GaS/h-BN (g-C3N4) for the design of efficient water redox photocatalysts. Both heterostructures can be formed via van der Waals (vdW) interaction and are direct bandgap semiconductors, whose bandgaps are reduced comparing with isolated GaS, h-BN or g-C3N4 monolayers and whose bandedges straddle water redox potentials. Furthermore, the optical absorption of GaS/h-BN (g-C3N4) heterostructures is observably enhanced in the ultraviolet-visible (UV-vis) light range. The electron-holepairs in GaS/h-BN (g-C3N4) heterostructures are completely separated from different layers. In addition, the in-plane biaxial strain can effectively modulate the electronic properties of GaS/h-BN (g-C3N4) heterostructures. Thus the GaS/h-BN (g-C3N4) heterostructures are anticipated to be promising candidates for photocatalytic water splitting to produce hydrogen. (C) 2017 Elsevier B.V. All rights reserved.

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