Abstract The electronic characteristics of the AlN/InSe van der Waals heterostructure (vdWH) were investigated via employing density functional theory calculations. The vdWH has an indirect band gap with a connatural interlaced-gap type-II band alignment, so the electrons and holes are able to spatially dwell in the InSe and AlN layer, respectively. Especially, the AlN/InSe vdWH owns a higher carrier mobility for both electrons and holes reaching up to 103 cm2 V−1 s−1. Additionally, the electronic properties of the vdWH can be adjusted by vertical strains as well as external electric fields. When imposing a moderate perpendicular electric field, the band gaps of the vdWH vary linearly. It brings a transformation from semiconductor to metal. This work demonstrates that the novel two-dimensional (2D) AlN/InSe vdWH is a vigorous nominee for optoelectronic and nanoelectronic applications.

中文翻译：

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II 型能带对齐 AlN/InSe 范德华异质结构：垂直应变和外部电场

摘要 通过密度泛函理论计算研究了 AlN/InSe 范德华异质结构 (vdWH) 的电子特性。vdWH 具有间接带隙，具有自然的交错间隙 II 型带排列，因此电子和空穴能够分别在空间上驻留在 InSe 和 AlN 层中。特别是，AlN/InSe vdWH 对电子和空穴具有更高的载流子迁移率，最高可达 103 cm2 V-1 s-1。此外，vdWH 的电子特性可以通过垂直应变以及外部电场进行调整。当施加适度的垂直电场时，vdWH 的带隙线性变化。它带来了从半导体到金属的转变。