4.2 Article

g-C3N4/SnS2 Heterostructure: a Promising Water Splitting Photocatalyst

Journal

CHINESE JOURNAL OF CHEMICAL PHYSICS
Volume 30, Issue 1, Pages 36-42

Publisher

CHINESE PHYSICAL SOC
DOI: 10.1063/1674-0068/30/cjcp1605113

Keywords

First-principles calculation; Coupling effect; Optical absorption; Band edge alignment; Water splitting

Funding

  1. National Key Basic Research Program [2014CB921101]
  2. National Natural Science Foundation of China [21503149, 21273208, 21473168]
  3. PhD foundation of Tianjin Normal University [52XB1408]
  4. Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology
  5. Natural Science Foundation of the Anhui Higher Education Institutions [KJ2016A144]
  6. Natural Science Foundation of Anhui Province [1408085QB26]

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Graphite-like carbon nitride (g-C3N4) based heterostrutures has attracted intensive attention due to their prominent photocatalytic performance. Here, we explore the g-C3N4/SnS2 coupling effect on the electronic structures and optical absorption of the proposed g-C3N4/SnS2 heterostructure through performing extensive hybrid functional calculations. The obtained geometric structure, band structures, band edge positions and optical absorptions clearly reveal that the g-C3N4 monolayer weakly couples to SnS2 sheet, and forms a typical van der Waals heterojunction. The g-C3N4/SnS2 heterostructure can effectively harvest visible light, and its valence band maximum and conduction band minimum locate in energetically favorable positions for both water oxidation and reduction reactions. Remarkably, the charge transfer from the g-C3N4 monolayer to SnS2 sheet leads to the built-in interface polarized electric field, which is desirable for the photogenerated carrier separation. The built-in interface polarized electric field as well as the nice band edge alignment implys that the g-C3N4/SnS2 heterostructure is a promising g-C3N4 based water splitting photocatalyst with good performance.

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