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 × 10³ cm² 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 photocatalyst possesses excellent visible light absorption coefficient (∼3.05 × 10⁵ cm^-1), which is 2.58 times that of the PtSe₂ monolayer. Our research provides a promising candidate for the hydrogen evolution catalyst.

通过光催化分解水析氢的研究因其环境友好性而受到广泛关注。计算表明，PtSe ₂ /GaN 异质结构具有优异的热力学和热稳定性。PtSe ₂ /GaN异质结构具有II型取向特征，光生电子和空穴分布在不同的单层上。异质结构显示出具有各向异性特征的极高载流子迁移率。沿之字形方向的电子迁移率甚至高达 23.98 × 10 ³  cm ² V ^-1 s ^-1，它是沿扶手椅方向的空穴迁移率的 133 倍，从而有利于光生电子和空穴的空间分离。该复合光催化剂具有优异的可见光吸收系数（~3.05×10 ⁵  cm ^-1），是PtSe ₂单层的2.58倍。我们的研究为析氢催化剂提供了一个有希望的候选者。