Two-dimensional van der Waals (vdW) heterostructures were constructed using MoSSe and XN (X = Ga, Al) via density functional calculations to serve as water splitting photocatalysts. Both the MoSSe/GaN and MoSSe/AlN heterostructures are energetically, dynamically and thermally stable. Interestingly, they exhibited type-II band structures, indicating the ability to continuously separate photogenerated electrons and holes. They also have appropriate band edge positions for redox reaction potentials of water splitting at pH 0. Remarkably, the MoSSe/GaN vdW heterostructure possessed excellent carrier mobility for holes along both the transport directions. Besides, the charge transfer between the MoSSe and XN layers induced a strong built-in electric field, which further separated the photogenerated carriers. In addition, the MoSSe/GaN and MoSSe/AlN vdW heterostructures exhibit good optical absorption ability toward solar irradiation. All these excellent properties render the MoSSe/...

中文翻译：

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用于水分解的高效光催化剂：Janus MoSSe / XN（X = Ga，Al）van der Waals异质结构

通过密度泛函计算，使用MoSSe和XN（X = Ga，Al）构建二维范德华（vdW）异质结构，用作水分解光催化剂。MoSSe / GaN和MoSSe / AlN异质结构在能量，动态和热方面均稳定。有趣的是，它们表现出II型能带结构，表明能够连续分离光生电子和空穴。它们还具有合适的能带边缘位置，可用于在pH 0时水分解的氧化还原反应电位。值得注意的是，MoSSe / GaN vdW异质结构在两个传输方向上都具有出色的空穴迁移率。此外，MoSSe和XN层之间的电荷转移产生了强大的内置电场，从而进一步分离了光生载流子。此外，MoSSe / GaN和MoSSe / AlN vdW异质结构对太阳辐射表现出良好的光吸收能力。所有这些优异的性能使MoSSe / ...