Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 18, Issue 25, Pages 17029-17036Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6cp01001f
Keywords
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Funding
- National Key Basic Research Program [2014CB921101]
- Strategic Priority Research Program (B) of the CAS [XDB01020000]
- National Natural Science Foundation of China [21503149, 21273208, 21473168]
- Doctoral Program Foundation of Tianjin Normal University [52XB1408]
- Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology
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Recently, various single-layer materials have been explored as desirable photocatalyts for water splitting. In this work, based on extensive density functional theory calculations, we examine the geometric, electronic, optical, and potential photocatalytic properties of single-layer cadmium chalcogenides (CdX sheets, X = S, Se, and Te), which are cleaved from the (001) plane of the bulk wurtzite structure. The predicted formation energies have relatively low values and a suitable substrate (i.e. graphene) that can effectively stabilize CdX sheets, which imply that the fabrication and application of CdX sheets are highly possible in experiments. The calculated band gaps, band edge positions and optical absorptions clearly reveal that CdSe and CdTe sheets are promising photocatalysts for water splitting driven by visible light. Moreover, the band gaps and band edge positions of three CdX sheets can be effectively tuned by applying biaxial strain, which then can enhance their photocatalytic performance. These theoretical findings imply that CdX sheets are promising candidates for photocatalytic water splitting.
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