Herein, blue phosphorus (BP) and monolayer MoTe₂/WTe₂ are blended to obtain type‐II band alignment heterostructures based on the density functional theory (DFT). The first‐principles calculations are performed to explore the interlayer coupling effects and the bands realignment of BP–MoTe₂/WTe₂ when the external strain is imposed. It is proved that the bandgap variation of BP–MoTe₂/WTe₂ heterostructures exhibits interesting responses to the applied external strain compared with freestanding structures, and an obvious promoted light adsorption in solar spectrum range is observed in BP–MoTe₂. The band structures reveal that the photoinduced electrons/holes are transferred to the conduction/valence band of BP from the valence/conduction band of MoTe₂/WTe₂, respectively. The calculations also confirm that BP–MoTe₂ is more suitable for solar energy utilization in comparison with BP–WTe₂, because it can realize a better response to solar energy and a prominent carriers’ separation. In brief, a convictive theoretical approach is presented to reveal the evolution of water splitting activity achieved by BP–MoTe₂/WTe₂ heterostructures.

中文翻译：

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蓝磷-MoTe2 / WTe2范德华异质结构对电子结构和能带重排的比较研究

此处，根据密度泛函理论（DFT），将蓝磷（BP）和单层MoTe ₂ / WTe ₂混合以获得II型能带排列异质结构。进行第一性原理计算，以探讨施加外部应变时的层间耦合效应和BP–MoTe ₂ / WTe ₂的能带重排。事实证明，与独立结构相比，BP–MoTe ₂ / WTe ₂异质结构的带隙变化对施加的外部应变表现出有趣的响应，并且在BP–MoTe _2中观察到明显的促进光吸收。。能带结构表明，光诱导的电子/空穴分别从MoTe ₂ / WTe ₂的价带/导带转移到BP的导带/价带。计算还证实，BP-微尘₂是更适用于与BP-WTE比较太阳能利用₂，因为它可以实现对太阳能和一个突出的运营商的分离更好的响应。简而言之，提出了一种令人信服的理论方法来揭示由BP–MoTe ₂ / WTe ₂异质结构实现的水分解活性的演变。