期刊
APPLIED SURFACE SCIENCE
卷 574, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2021.151650
关键词
Z-scheme photocatalyst; Water splitting; First-principles study
类别
资金
- Hunan postgraduate scientific research innovation project [CX20211004, CX20211003]
- National Natural Science Foundation of China [11204076]
- Research Foundation of Education Bureau of Hunan Province, China [15B083]
- Open fund project of Hunan Provincial Key Laboratory for Intelligent Sensors and Advanced Sensor Materials
In this paper, the electronic structure and photocatalytic mechanism of arsenene/HfS2 heterojunction with stable structure are explored through first-principles calculations. The junction shows intrinsic type-II staggered band alignment characteristics and has potential as a promising candidate for direct Z-scheme photocatalyst for overall water splitting, with a small bandgap and efficient charge carriers separation. The calculated results indicate that arsenene/HfS2 heterojunction can be an excellent photocatalyst for water splitting.
In this paper, the electronic structure and photocatalytic mechanism of arsenene/HfS2 heterojunction with the stable structure are explored systematically based on first-principles calculations. The calculated projected band structure shows that arsenene/HfS2 junction has intrinsic type-II staggered band alignment characteristics, with a bandgap of 0.79 eV, which is much smaller than that of the bandgap on both sides. The small inter-layer bandgap and the built-in electric field induced by the charge transfer at the interface can accelerate the transfer of photogenerated electrons and holes along the Z-scheme path. The appropriate band edge position and efficient charge carriers separation qualify arsenene/HfS2 heterojunction to be an excellent photocatalyst for water splitting. Moreover, the Gibbs free energy diagram indicates that solar energy can effectively drive water splitting on arsenene/HfS2 junction. The influence of the bi-axial strain and pH value of water are discussed. Our calculations predict that the arsenene/HfS2 van der Waals heterojunction can be a promising candidate for direct Z-scheme photocatalyst for overall water splitting.
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