Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 23, Issue 42, Pages 24222-24232Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d1cp03565g
Keywords
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Funding
- Ministry of Higher Education (MoHE) [FP044-2021, FRGS/1/2021/STG07/UM/02/1]
- UM Research Grant [GPF079A-2020]
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The 2D NbSe2H/g-ZnO van der Waals heterostructure proposed in this study has potential photocatalytic activity for water splitting, efficient separation of photoexcited electrons and holes, and good thermodynamic properties, making it a promising material for photocatalysis.
Based on first-principles calculations, we propose a new two-dimensional (2D) van der Waals (vdW) heterostructure that can be used as a photocatalyst for water splitting. The heterostructure consists of vertically stacked 2D NbSe2H and graphene-like ZnO (g-ZnO). Depending on the stacking orders, we identified two configurations that have high binding energies with an energy band gap of >2.6 eV. These 2D systems form a type-II heterostructure which enables the separation of photoexcited electrons and holes. The presence of a strong electrostatic potential difference across the 2D NbSe2H and g-ZnO interface is expected to suppress the electron-hole recombination leading to an enhancement in the efficiency of the photocatalytic activity. Our study also shows that the 2D NbSe2H/g-ZnO vdW heterostructure has good thermodynamic properties for water splitting. Furthermore, the optical absorption of the 2D NbSe2H/g-ZnO vdW heterostructure extends into the visible light region. Our results suggest that the 2D NbSe2H/g-ZnO vdW heterostructure is a promising photocatalytic material for water splitting.
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