Abstract Constructing van der Waals (vdW) heterostructures is an effective approach to achieve more desirable properties. In the current study, the tunable electronic, optical, and spintronic properties of InSe/MTe2 (M = Pd, Pt) vdW heterostructures are investigated by using first principle calculations. We find that both InSe/PdTe2 and InSe/PtTe2 heterostructures are indirect band gap semiconductors with type-I band alignment, which are suitable for light emission applications. The external electric field and vertical strain can be employed to obtain the direct band gap and type-II band alignment in InSe/PtTe2 heterostructure, suggesting its tunable electronic properties. Moreover, the optical absorption strength of InSe/MTe2 heterostructure can reach 105, and visible light and ultraviolet light are main components in absorption spectrum. The Rashba spin splitting (RSS) can be seen in conduction band around the Γ point in InSe/MTe2, which is induced by the internal electric field with the direction from MTe2 to InSe layer. The external electric field can be utilized to control RSS strength. The results demonstrate that InSe/MTe2 can be employed in many aspects such as nanoscale optoelectronic and spintronic devices.

中文翻译：

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InSe/MTe2 (M = Pd, Pt) van der Waals 异质结构中的可调电子、光学和自旋电子特性

摘要 构建范德华 (vdW) 异质结构是实现更理想特性的有效方法。在当前的研究中，使用第一性原理计算研究了 InSe/MTe2 (M = Pd, Pt) vdW 异质结构的可调电子、光学和自旋电子特性。我们发现 InSe/PdTe2 和 InSe/PtTe2 异质结构都是具有 I 型能带排列的间接带隙半导体，适用于发光应用。外部电场和垂直应变可用于在 InSe/PtTe2 异质结构中获得直接带隙和 II 型能带排列，表明其电子特性可调。此外，InSe/MTe2异质结的光吸收强度可达105，可见光和紫外光是吸收光谱的主要成分。在 InSe/MTe2 中 Γ 点周围的导带中可以看到 Rashba 自旋分裂 (RSS)，这是由内部电场引起的，方向从 MTe2 到 InSe 层。外部电场可用于控制RSS强度。结果表明，InSe/MTe2 可用于许多方面，例如纳米级光电和自旋电子器件。