Abstract
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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
