PtSe2/SnS2 heterostructure as a direct Z-scheme photocatalyst for water decomposition

• Published in: Materials science in semiconductor processing Vol. 155; p. 107225
• Main Authors: Wang, Jing, Luan, Lijun, Chen, Jingliang, Zhang, Yan, Wei, Xing, Fan, Jibin, Ni, Lei, Liu, Chen, Yang, Yun, Liu, Jian, Tian, Ye, Wang, Xuqiang, Duan, Li
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.03.2023
• Subjects: First-principles calculations; PtSe2/SnS2 heterostructure; Water splitting; Z-scheme photocatalyst; Z-scheme photocatalyst; First-principles calculations; PtSe2/SnS2 heterostructure; Water splitting
• ISSN: 1369-8001; 1873-4081
• DOI: 10.1016/j.mssp.2022.107225

The direct Z-scheme heterostructure has attracted much attention due to its strong photocatalytic ability. In the present work, we use density functional theory to explore the electronic and optical properties and photocatalytic mechanism of PtSe2/SnS2 heterostructure. Compared with PtSe2 and SnS2 monolayers, PtSe2/SnS2 heterostructure has smaller band gap and better light absorption capacity. The results of band calculation show that the heterostructure form a band arrangement of type-II. Further work function calculations indicate that the direction of the built-in electric field is PtSe2 to SnS2, indicating the charge transfer mechanism is Z-scheme. In the water decomposition reaction, the free energy calculation results show that water decomposition reaction can occur spontaneously under light. Therefore, PtSe2/SnS2 heterostructure can be used as a potential Z-scheme photocatalyst for hydrogen and oxygen production. [Display omitted] •PtSe2/SnS2 heterostructure have great potential as direct Z-scheme photocatalyst.•The band edges can satisfy the requirement of water splitting with or without strain.•The redox reaction of water can occur spontaneously under light.•The optical absorption coefficient can be as high as 4.63×105 cm−1.