Energy band alignment of 2D/3D MoS<sub>2</sub>/4H-SiC heterostructure modulated by multiple interfacial interactions

doi:10.1007/s11467-022-1207-9

Front. Phys.

2023, Vol. 18

Issue (1) : 13301 https://doi.org/10.1007/s11467-022-1207-9

RESEARCH ARTICLE

Energy band alignment of 2D/3D MoS₂/4H-SiC heterostructure modulated by multiple interfacial interactions

Huili Zhu¹, Zifan Hong², Changjie Zhou¹(

), Qihui Wu³, Tongchang Zheng¹, Lan Yang¹, Shuqiong Lan¹, Weifeng Yang²(

)

¹. Xiamen Key Laboratory of Ultra-Wide Bandgap Semiconductor Materials and Devices, Department of Physics, School of Science, Jimei University, Xiamen 361021, China
². Department of Microelectronics and Integrated Circuit, School of Electronic Science and Engineering (National Model Microelectronics College), Xiamen University, Xiamen 361005, China
³. School of Marine Equipment and Mechanical Engineering, Jimei University, Xiamen 361021, China

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Abstract

The interfacial properties of MoS₂/4H-SiC heterostructures were studied by combining first-principles calculations and X-ray photoelectron spectroscopy. Experimental (theoretical) valence band offsets (VBOs) increase from 1.49 (1.46) to 2.19 (2.36) eV with increasing MoS₂ monolayer (1L) up to 4 layers (4L). A strong interlayer interaction was revealed at 1L MoS₂/SiC interface. Fermi level pinning and totally surface passivation were realized for 4H-SiC (0001) surface. About 0.96e per unit cell transferring forms an electric field from SiC to MoS₂. Then, 1L MoS₂/SiC interface exhibits type I band alignment with the asymmetric conduction band offset (CBO) and VBO. For 2L and 4L MoS₂/SiC, Fermi level was just pinning at the lower MoS₂ 1L. The interaction keeps weak vdW interaction between upper and lower MoS₂ layers. They exhibit the type II band alignments and the enlarged CBOs and VBOs, which is attributed to weak vdW interaction and strong interlayer orbital coupling in the multilayer MoS₂. High efficiency of charge separation will emerge due to the asymmetric band alignment and built-in electric field for all the MoS₂/SiC interfaces. The multiple interfacial interactions provide a new modulated perspective for the next-generation electronics and optoelectronics based on the 2D/3D semiconductors heterojunctions.

Keywords MoS₂ SiC X-ray photoelectron spectroscopy band alignment first-principles calculations

Corresponding Author(s): Changjie Zhou,Weifeng Yang

Issue Date: 03 November 2022

Cite this article:

Huili Zhu,Zifan Hong,Changjie Zhou, et al. Energy band alignment of 2D/3D MoS₂/4H-SiC heterostructure modulated by multiple interfacial interactions[J]. Front. Phys. , 2023, 18(1): 13301.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-022-1207-9
https://academic.hep.com.cn/fop/EN/Y2023/V18/I1/13301

Fig.1 (a) Raman spectra of 1L, 2L, 4L and bulk MoS

2

/SiC, (b) ADF-STEM image of 1L MoS

2

, (c) PL spectra of 1L MoS

2

grown on SiC against 100 nm SiO

2

/Si. AFM images (5 μm × 5 μm) of (d) SiC substrate before etching, (e) SiC substrate after etching, (f) 1L MoS

2

grown on SiC substrate.

Fig.2 XPS Si 2p spectra of SiC, 1L, 2L and 4L MoS

2

/SiC.

Fig.3 XPS Mo 3d and S 2p spectra of 1L, 2L, 4L and bulk MoS

2

/SiC.

Fig.4 Valence band spectra for SiC, 1L, 2L and 4L MoS

2

/SiC.

Fig.5 (a) Top and side view of the optimized atomic structure of 1L MoS

2

. (b) The HSE06 total DOSs of 1L MoS

2

and partial DOSs of Mo and S atom. The Fermi level is shifted to 0 eV.

Fig.6 (a) Top and side view of the strained atomic structure of 4H-SiC (0001) Si surface. (b) The HSE06 total DOSs of bulk, strained bulk 4H-SiC and strained 4H-SiC (0001) Si surface. (c) Partial DOSs of the outmost and inner Si and C atoms as indicated by the red and green circles in (a), respectively. The Fermi level is shifted to 0 eV.

Fig.7 (a?f) Top views of six representational high-symmetric 1L MoS

2

/4H-SiC configurations. (g) Top and side view of the preferred atomic structure of 1L MoS

2

/4H-SiC interface.

Fig.8 (a) Atomic DOSs of 1L MoS

2

/SiC, (b) 2L MoS

2

/SiC, and (c) 4L MoS

2

/SiC interfaces were calculated and aligned from bottom to up according to the atomic order illustrated in the left inset. The green dotted line indicates the Fermi level at 0 eV. The red dashed lines indicate the VBM and CBM of the different atomic layer of the MoS

2

/SiC interface.

Fig.9 Theoretical energy band alignments at (a) 1L, (b) 2L, and (c) 4L MoS

2

/SiC interfaces. The red dashed line indicates the real space boundary between the SiC and MoS

2

layers. The VBO and CBO were indicated by

Δ

V

and

Δ

C

. The built-in electric field and photogenerated electrons and holes were denoted by the red arrow, red solid and hollow circles, respectively. (d) Comparison of the experimental and theoretical VBOs (2H-phase and 3R-phase stacking) of the 1L, 2L and 4L MoS

2

/SiC interfaces.

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