Journal of Materials Science

, Volume 54, Issue 17, pp 11485–11496 | Cite as

Two-dimensional silicon chalcogenides with high carrier mobility for photocatalytic water splitting

  • Yun-Lai Zhu
  • Jun-Hui Yuan
  • Ya-Qian Song
  • Sheng Wang
  • Kan-Hao XueEmail author
  • Ming Xu
  • Xiao-Min ChengEmail author
  • Xiang-Shui Miao
Computation & theory


Highly efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation is highly demanded. Herein, using first-principles calculations based on density functional theory, we show that the two-dimensional silicon chalcogenides, i.e., SiX (X = S, Se, Te) monolayers, as semiconductors with 2.43–3.00 eV band gaps, exhibit favorable band edge positions for photocatalytic water splitting. The optical calculations demonstrate that the SiX monolayers have pronounced optical absorption in the visible-light region. Moreover, the band gaps and band edge positions of silicon chalcogenides monolayers can be tuned by applying biaxial strain or increasing the number of layers, in order to better fit the redox potentials of water. The combined electronic properties, high carrier mobility and optical properties render the two-dimensional SiX a promising photocatalyst for water splitting.



This work was supported by “The National Key Research and Development Program of China (17YFB0405601)” and the National Natural Science Foundation of China under Grant No. 11704134. K.-H. Xue received support from China Scholarship Council (No. 201806165012).

Compliance with ethical standards

Conflicts of interest

The authors declare that they have no conflict of interest.

Supplementary material

10853_2019_3699_MOESM1_ESM.pdf (965 kb)
Supplementary material 1 (PDF 965 kb)


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Authors and Affiliations

  1. 1.Wuhan National Research Center for Optoelectronics, School of Optical and Electronic InformationHuazhong University of Science and TechnologyWuhanChina
  2. 2.Univ. Grenoble Alpes, Univ. Savoie Mont Blanc, CNRS, Grenoble INP, IMEP-LAHCGrenobleFrance

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