期刊
APPLIED SURFACE SCIENCE
卷 553, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2021.149550
关键词
Van der Waals heterostructure; Type-II semiconductor; Photocatalytic water splitting
类别
资金
- National Natural Science Foundation of China (NSFC) [51471124, U1766216]
- National Key R&D Program of China [2018YFB0905600]
- Natural Science Foundation of Shaanxi Province, China [2019JM-189, 2020JM-218]
- HPC platform, Xi'an Jiaotong University
The study introduces a novel gC3N4/g-CN van der Waals heterostructure, which can achieve better catalytic water splitting by modulating electronic, thermodynamic, and optical properties, demonstrating its potential as a photocatalyst for water splitting.
With the increasing environmental pollution and energy crisis, developing and designing environmentally friendly, low-cost, metal-free and efficient photocatalyst for water splitting is vitally important. Herein, a novel gC3N4/g-CN van der Waals (vdW) heterostructure is proposed and its structural, electronic and optical properties are systematically investigated based on first-principles method. The results show that the g-C3N4/g-CN vdW heterostructure is a type-II semiconductor, which satisfies band gap and band edge requirements of the redox potential of water splitting. In addition, the oxygen evolution reaction (OER) on g-C3N4 side and the hydrogen evolution reaction (HER) on g-CN side can proceed spontaneously in thermodynamics. Most notably, the electronic, thermodynamic and optical properties of the g-C3N4/g-CN vdW heterostructure can be modulated by applying biaxial strain to achieve the purpose of better catalytic water splitting. Also, the good visible-light absorption intensity of the g-C3N4/g-CN vdW heterostructure can also be exhibited without strain and it is much better under strain of -2%. Consequently, these findings suggest that the g-C3N4/g-CN vdW heterostructure has a promising potential as a photocatalyst for water splitting.
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