A first-principles study of two-dimensional NbSe2H/g-ZnO van der Waals heterostructures as a water splitting photocatalyst
| Autor: | Keat Hoe Yeoh, Khian-Hooi Chew, Yee Hui Robin Chang, Tiem Leong Yoon, Duu Sheng Ong |
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| Rok vydání: | 2021 |
| Předmět: | |
| Zdroj: | Physical Chemistry Chemical Physics. 23:24222-24232 |
| ISSN: | 1463-9084 1463-9076 |
| DOI: | 10.1039/d1cp03565g |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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