Two dimensional GeO₂/MoSi₂N₄ van der Waals heterostructures with robust type-II band alignment

Abstract

Constructing two-dimensional (2D) van der Waals heterostructures (vdWHs) can expand the electronic and optoelectronic applications of 2D semiconductors. However, the work on the 2D vdWHs with robust band alignment is still scarce. Here, we employ a global structure search approach to construct the vdWHs with monolayer MoSi₂N₄ and wide-bandgap GeO₂. The studies show that the GeO₂/MoSi₂N₄ vdWHs have the characteristics of direct structures with the band gap of 0.946 eV and type-II band alignment with GeO₂ and MoSi₂N₄ layers as the conduction band minimum (CBM) and valence band maximum (VBM), respectively. Also, the direct-to-indirect band gap transition can be achieved by applying biaxial strain. In particular, the 2D GeO₂/MoSi₂N₄ vdWHs show a robust type-II band alignment under the effects of biaxial strain, interlayer distance and external electric field. The results provide a route to realize the robust type-II band alignment vdWHs, which is helpful for the implementation of optoelectronic nanodevices with stable characteristics.

Graphical abstract

Keywords

van der Waals heterostructures / wide gap material / global structure search / robust type-II band alignment

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Electronic supplementary material

Supplementary materials are available in the online version of this article at https://doi.org/10.1007/s11467-022-1216-8 and https://journal.hep.com.cn/fop/EN/10.1007/s11467-022-1216-8 and are accessible for authorized users.

Acknowledgements

This work was supported by the National Natural Science Foundation of China under Grant Nos. 11904085 and 12074103. Program for Outstanding Youth of Henan Province under Grant No. 202300410221. Henan Normal University Innovative Science and Technology Team under Grant No. 20200185. The calculations were also supported by the High Performance Computing Center of Henan Normal University.

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