Abstract Recently, fabricating type-II vertical van der Waals (vdWs) heterostructure is a promising material for hydrogen production. The absorption capability, charge density distributions, band alignments and electronic properties of the monolayers and heterostructures are systematically investigated using computational studies. Using ab initio molecular dynamics, binding energy and phonon calculations, the stability of the heterostructures are verified. Both heterostructures are type-II materials, which can increase the separation of charge carriers. Moreover, the charge density difference and the potential drop across the interface of MSe2/BSe creates a high built-in electric field that can prevent the recombination of charge carriers. We found that the visible-light optical properties of both heterostructures are much enhanced with suitable bandgap energy for water splitting. The band alignment suggests that the heterostructures straddle water redox potentials in acid solutions (0

中文翻译：

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以 MoSe2 和 WSe2 作为可持续制氢材料的 BSe vdWs 异质结构的计算筛选

摘要 近年来，制造 II 型垂直范德华 (vdWs) 异质结构是一种很有前途的制氢材料。使用计算研究系统地研究了单层和异质结构的吸收能力、电荷密度分布、能带排列和电子特性。使用从头算分子动力学、结合能和声子计算，验证了异质结构的稳定性。两种异质结构都是 II 型材料，可以增加电荷载流子的分离。此外，MSe2/BSe 界面上的电荷密度差和电位降产生了一个高内建电场，可以防止电荷载流子的复合。我们发现，两种异质结构的可见光光学特性都在适合用于水分解的带隙能量下得到了显着增强。带对齐表明异质结构跨越酸性溶液中的水氧化还原电位（0