Abstract Constructing van der Waals heterostructures is deemed to be a novel scheme to circumvent the shortcomings of their components and bear potentials for applications in electronic devices. In this paper, we systematically investigate the structures, electronic properties, and band alignments of group VA/VA two-dimensional van der Waals heterostructures with the first-principles calculations. The investigated heterostructures possess typical type-II band alignment, in which the photoexcited electrons and holes can be effectively separated and their recombination can hence be suppressed, implying that the VA/VA two-dimensional heterostructures are good candidates for applications in optoelectronics. Meanwhile, an inherent electric field is observed at the interface of VA/VA two-dimensional van der Waals heterostructures. Interestingly, the band gaps of the heterostructures exhibits a strong strain-dependence. These results provide a promising route for designing new group VA/VA based van der Waals heterostructures and exploring their potential applications in flexible electronics and optoelectronic devices.

中文翻译：

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VA/VA族二维范德华异质结构的电子结构和应变响应

摘要 构建范德华异质结构被认为是一种克服其组件缺陷并具有在电子设备中应用潜力的新方案。在本文中，我们利用第一性原理计算系统地研究了 VA/VA 族二维范德华异质结构的结构、电子性质和能带排列。所研究的异质结构具有典型的 II 型能带排列，其中光激发电子和空穴可以有效分离，因此可以抑制它们的复合，这意味着 VA/VA 二维异质结构是光电子学应用的良好候选者。同时，在 VA/VA 二维范德华异质结构的界面处观察到固有电场。有趣的是，异质结构的带隙表现出很强的应变依赖性。这些结果为设计新的基于 VA/VA 族的范德华异质结构和探索其在柔性电子和光电器件中的潜在应用提供了一条有前途的途径。