The PtSe2/GaN van der Waals heterostructure photocatalyst with type II alignment: A first-principles study

The research on hydrogen evolution through photocatalytic water splitting has received considerable attention owing to its environmental friendliness. Calculations reveal that PtSe2/GaN heterostructures have excellent thermodynamic and thermal stability. The PtSe2/GaN heterostructure owns the type-II alignment feature, and the photoinduced electrons and holes are distribute on different monolayers. The heterostructure shows exceedingly high carrier mobility with anisotropic feature. The electron mobility along the zigzag direction even reaches up to 23.98 x 10(3) cm(2) V-1 s(-1), and it is 133 times as larger as the hole mobility along the armchair direction, thus benefiting the spatial separation of photogenerated electrons and holes. The composite photo-catalyst possesses excellent visible light absorption coefficient (similar to 3.05 x 10(5) cm(-1)), which is 2.58 times that of the PtSe2 monolayer. Our research provides a promising candidate for the hydrogen evolution catalyst.

Automated summary

The research on PtSe2/GaN heterostructures reveals excellent thermodynamic stability and high carrier mobility, providing a promising candidate for hydrogen evolution catalyst in photocatalytic water splitting.