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

doi:10.1007/s11467-022-1216-8

Front. Phys.

2023, Vol. 18

Issue (1) : 13305 https://doi.org/10.1007/s11467-022-1216-8

RESEARCH ARTICLE

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

Xueping Li^1,^2,³, Peize Yuan¹, Lin Li², Ting Liu², Chenhai Shen², Yurong Jiang², Xiaohui Song², Congxin Xia²(

)

¹. College of Electronic and Electrical Engineering, Henan Normal University, Xinxiang 453007, China
². Department of Physics, Henan Normal University, Xinxiang 453007, China
³. Henan Key Laboratory of Optoelectronic Sensing Integrated Application, Henan Normal University, Xinxiang 453007, China

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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.

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

Corresponding Author(s): Congxin Xia

Issue Date: 23 November 2022

Cite this article:

Xueping Li,Peize Yuan,Lin Li, et al. Two dimensional GeO₂/MoSi₂N₄ van der Waals heterostructures with robust type-II band alignment[J]. Front. Phys. , 2023, 18(1): 13305.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1216-8
https://academic.hep.com.cn/fop/EN/Y2023/V18/I1/13305

Fig.1 (a, d) The atomic structures, (b, e) band structures, (c, f) phonon dispersion curves of GeO₂ and MoSi₂N₄ monolayers, respectively. The Fermi level is defined as zero. In the diagram of the atomic structures, different colored balls represent different atoms.

Tab.1 The structural and electronic parameters. The lattice constant (a), interlayer distance (d), total energy (E_total), and band gap of PBE (E_g^PBE) and HSE06 (E_g^HSE06).

Fig.2 (a) Color contour plot of total energy versus in-plane shift for GeO₂/MoSi₂N₄ vdWHs, considering the 12 × 12 grids. (b) The geometric structure, (c) band structure and (d) phonon dispersion curves of the most stable GeO₂/MoSi₂N₄ vdWHs. The Fermi level is defined as zero.

Fig.3 The orbital-projected band structures of GeO₂/MoSi₂N₄ vdWHs on GeO₂ (a) and MoSi₂N₄ (b) layer. Partial charge density (c) and plane-averaged charge density difference (d) of GeO₂/MoSi₂N₄ vdWHs. Yellow (green) colored isosurfaces represent the charge accumulation (depletion), respectively. (e) Electrostatic potential of GeO₂/MoSi₂N₄ vdWHs. The isosurface is set to be 0.008 e/bohr³ for (c) and 0.0001 e/ Å³ for (d).

Tab.2 The bond lengths as a function of biaxial strain for GeO₂/MoSi₂N₄ vdWHs.

Fig.4 The variation of the total energy (a), band gap (b), and interlayer charge transfer (c) of GeO₂/MoSi₂N₄ vdWHs as a function of biaxial strain, respectively. (d−g) Projected band structures of GeO₂/MoSi₂N₄ vdWHs with the biaxial strains of −3%, −2%, 2% and 3%.

Fig.5 The total energy (a) and band gap (b), interlayer charge transfer (c) and projected band structures (d−g) of GeO₂/MoSi₂N₄ vdWHs at different interlayer distances, respectively.

Fig.6 The band gap (a) and band alignment (b) of GeO₂/MoSi₂N₄ vdWHs as a function of external electric field, respectively. (c−f) The projected band structures of GeO₂/MoSi₂N₄ vdWHs with different external electric fields. The red (green) line indicates the contribution of the GeO₂ (MoSi₂N₄) layer.

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