期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 124, 期 2, 页码 1362-1368出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b08740
关键词
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资金
- National Natural Science Foundation of China [11574119, 51602111, 21973034, 51573057, 91733302]
- Guangdong Provincial Grant [2017A010104013, 2017B090903008, 2016ZT06C517]
- Xijiang RD Team
- Fundamental Research Funds for the Central Universities [21618313]
- Guangzhou Key Laboratory of Vacuum Coating Technologies and New Energy Materials [201605030008]
A two-dimensional (2D)/three-dimensional (3D) hybrid heterostructure has recently emerged as an effective method for improving photocatalytic efficiency. In this work, we perform a comprehensive first-principles study of the structural, electronic, and optical properties of a novel 3D-SiC/2D-MoS2 heterostructure. The calculation results reveal that the SiC(0001) surface/MoS2 monolayer integrated heterostructure in Schottky contact with a new chemical bonding contributed to the surface adhesion and optoelectronic properties. Meanwhile, the valence and conduction band-edge positions of SiC and MoS2 changed with the Fermi level and formed a desired type-II band alignment, which greatly facilitate the rapid separation of photogenerated carriers. Moreover, the surface state of SiC(0001) can be removed when combined with MoS2 , and their band gap is also reduced. Furthermore, Bader charge and charge density difference indicated that there is a remarkable separated distribution of electrons and holes at the interface. These results demonstrated that the band structure of the 3D-SiC/2D-MoS2 heterostructure had significant advantages to improve the photocatalytic efficiency under visible-light irradiation.
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