Abstract
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 MoSe2/PtSe2 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 MoSe2/PtSe2 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 MoSe2/PtSe2 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.
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