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

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.

Graphical abstract

Keywords

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

References

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Acknowledgements

This work was supported by Fujian Minjiang Scholar Program, Fujian Hundred-Talent Program, the National Natural Science Foundation of China (Grant Nos. 11804115, 22172062 and 62171396), the Foundation from Department of Science and Technology of Fujian Province (Grant Nos. 2019L3008, 2020J01704, 2021J01863, 2021J05171, and 2022J01822), the Foundation from Department of Education of Fujian Province (Grant No. JT180261), and the Scientific Research Foundation from Jimei University (Grant Nos. ZC2018007, ZQ2019008, ZP2020066, and ZP2020065).

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