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g-C3N4/SnS2 Heterostructure: a Promising Water Splitting Photocatalyst
Shao-hua Chen,Jia-jun Wang,Jing Huang,Qun-xiang Li
Author NameAffiliationE-mail
Shao-hua Chen Hefei National Laboratory for Physical Sciences at the Microscale and Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China  
Jia-jun Wang Tianjin Key Laboratory of Structure and Performance for Functional Molecules, Key Laboratory of Inorganic-Organic Hybrid Functional Materials Chemistry, Ministry of Education;College of Chemistry, Tianjin Normal University, Tianjin 300387, China liqun@ustc.edu.cn 
Jing Huang School of Materials and Chemical Engineering, Anhui Jianzhu University, Hefei 230601, China  
Qun-xiang Li Hefei National Laboratory for Physical Sciences at the Microscale and Department of Chemical Physics, University of Science and Technology of China, Hefei 230026, China Lihxxywjj@mail.tjnu.edu.cn 
Abstract:
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.
Key words:  First-principles calculation  Coupling effect  Optical absorption  Band edge alignment  Water splitting
FundProject:This work is supported by the National Key Basic Research Program (No.2014CB921101),the National Natural Science Foundation of China (No.21503149,No.21273208,and No.21473168),the PhD foundation of Tianjin Normal University (No.52XB1408),and the Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology.Jing Huang thanks the Natural Science Foundation of the Anhui Higher Education Institutions (No.KJ2016A144) and the Natural Science Foundation of Anhui Province (No.1408085QB26).Computational resources have been provided by CAS,Shanghai and USTC Supercomputer Centers.
g-C3N4/SnS2异质结构:一类有潜力的光解水催化剂
陈少华,王加军,黄静,李群祥
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DOI:10.1063/1674-0068/30/cjcp1605113
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