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Issue 9, 2019
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Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

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Abstract

Many strategies have been developed to overcome the critical obstacles of fast recombination of photogenerated charges and the limited ability of semiconductor photocatalysts to absorb visible light. Considering all the novel properties of monolayered g-GaN and blue phosphorus (BlueP) which were revealed in recent studies, first-principles calculations were used to systematically investigate the structural stability, electronic energy, band alignment, band bending, and charge difference in the heterostructure formed by these two layered materials. The g-GaN/BlueP heterostructure is constructed by van der Waals (vdW) forces, and it possess a staggered band structure which induces electron transformation because of the different Fermi levels of the two layered materials. By aligning the Fermi levels, an interfacial electric field is built and it causes band bending, which can promote effective separation of photoexcited holes and electrons; the band-bending phenomenon was also calculated according to density functional theory (DFT). Moreover, effects of in-plane strain on the tuned bandgap, energy, and band edge were investigated, and the results show that the optical-absorption performance in the visible-light range can be improved. The findings reported in this paper are expected to provide theoretical support for the use of the g-GaN/BlueP vdW heterostructure as a photocatalyst for water splitting.

Graphical abstract: Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

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Publication details

The article was received on 14 Nov 2018, accepted on 12 Dec 2018 and first published on 06 Feb 2019


Article type: Paper
DOI: 10.1039/C8RA09378D
RSC Adv., 2019,9, 4816-4823
  • Open access: Creative Commons BY-NC license
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    Strain-enhanced properties of van der Waals heterostructure based on blue phosphorus and g-GaN as a visible-light-driven photocatalyst for water splitting

    K. Ren, S. Wang, Y. Luo, Y. Xu, M. Sun, J. Yu and W. Tang, RSC Adv., 2019, 9, 4816
    DOI: 10.1039/C8RA09378D

    This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material and it is not used for commercial purposes.

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