Abstract Recently, constructing van der Waals (vdW) heterostructures has been considered as an effective method to extend the application of two-dimensional (2D) materials. In this paper, we choose monolayer InSe and PtSe2 to build theoretically the PtSe2/InSe vdW heterostructure, calculating its band structures and optical properties to explore its potential applications. For all possible stacking cases, the PtSe2/InSe heterostructures keep the typical type-I band alignment with a quasi-direct band structure. Moreover, band gap values of PtSe2/InSe heterostructures are tunable via changing the interlayer coupling. In addition, under diverse stacking patterns, the PtSe2/InSe vdW heterostructures present both a high optical absorption strength (~106 cm−1) and broadband spectrum from near infrared to ultraviolet light region. All these calculated results indicate the 2D PtSe2/InSe vdW heterostructures are potential to be applied to 2D materials-based luminescent devices.

中文翻译：

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堆叠模式对 I 型 PtSe2/InSe van der Waals 异质结构稳健

摘要 近年来，构建范德华（vdW）异质结构被认为是扩展二维（2D）材料应用的有效方法。在本文中，我们选择单层 InSe 和 PtSe2 从理论上构建 PtSe2/InSe vdW 异质结构，计算其能带结构和光学特性以探索其潜在应用。对于所有可能的堆叠情况，PtSe2/InSe 异质结构保持典型的 I 型能带排列与准直接能带结构。此外，PtSe2/InSe 异质结构的带隙值可以通过改变层间耦合进行调节。此外，在不同的堆叠模式下，PtSe2/InSe vdW 异质结构呈现出高光吸收强度（~106 cm-1）和从近红外到紫外光区域的宽带光谱。