Two-dimensional MoSe2/PtSe2 van der Waals type-II heterostructure: Promising visible light photocatalyst for overall water splitting.

The development of simple and efficient visible light photocatalytic catalysts for hydrogen production from water is an important development direction in the field of photocatalysis, and composite two-dimensional materials are found to be promising candidates. This paper constructs a novel two-dimensional MoSe 2 /PtSe 2 type-II heterojunction and systematically studies its geometric structure, electronic structure, and optical properties by first-principles calculation. It is evident that the heterojunction has good thermodynamic, kinetic, and mechanical stability, as well as excellent hole carrier mobility, which is conducive to the separation of photogenerated electrons and holes. The optical properties show that MoSe 2 /PtSe 2 heterojunction has the best optical absorption efficiency for visible light and has the ability to cross the water-cracking oxidation-reduction potential at pH = 4. More importantly, the MoSe 2 /PtSe 2 heterojunction shows great hydrogen absorption reaction performance, indicating that it is a potential photocatalyst for overall water splitting of visible light, and has broad application prospects in the field of photocatalysis and optoelectronics. [Display omitted] • The design of a novel type-II MoSe 2 /PtSe 2 heterojunction. • MoSe 2 /PtSe 2 heterostructure can drive overall water splitting at pH = 4. • Thermodynamic feasibilities of HER and OER are confirmed by the Gibbs free energies. • This work broadens the field of vision for the preparation of highly efficient photocatalysts. [ABSTRACT FROM AUTHOR]