期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 122, 期 5, 页码 3123-3129出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.7b11584
关键词
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资金
- National Key Research and Development Program of China [2017YFA0204800, 2017YFB0701600]
- National Natural Science Foundation of China [21403146, 51761145013, 21673149]
- Fund for Collaborative Innovation Center of Suzhou Nano Science Technology
- Priority Academic Program Development of Jiangsu Higher Education Institutions
The Janus structures of transition metal dichalcogenides with an intrinsic dipole have been proposed as efficient photocatalysts for water splitting, and successfully synthesized recently. However, the mechanism for their superior photocatalytic activities are not understood. Here, we systematically investigate the photocatalytic activities of Janus molybdenum dichalcogenides (MoXY, X/Y = O, S, Se, and Te), by studying their band gaps, redox energy levels and electrons and holes separation, by first principles calculations. The intrinsic dipoles in the Janus structures cause notable band bending to achieve favorable band edge positions relative to water redox potentials, which makes the Janus structures as efficient heterojunction photocatalysts. Electrons and holes are spatially separated on different surfaces of the Janus structure due to the internal electric field, which effectively inhibits the recombination of excitons and ensures photocatalytic activity with high efficiency.
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