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Tunable Electronic Structure Oscillations on Layer-Dependent Multilayer Janus Heterostructures

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Abstract

The structure and electronic properties of bilayer, trilayer, and multilayer vertical Janus heterostructures are studied by first-principles calculation. By comparing the electronic structure of monolayer SMoS, monolayer SeMoS, and SMoS/SeMoS heterostructures, it has been found that, when SMoS forms heterostructures with more than two layers of Janus SeMoS, the band gap of the system changes from direct to indirect. In the Janus heterostructure system, significant charge transfer occurs between layers and a certain built-in electric field occurs. Due to the different contribution of Mo-d orbital coupling to CBM in different SeMoS layers, the band gap oscillates periodically with three layers of SeMoS. As the number of SeMoS layers in the heterostructure increases, the electrostatic potential difference and built-in electric field of the system increases continuously, resulting in the band gap value decreasing slowly. At the same time, the valence band offset value of the heterostructure constructed by SMoS and multilayer SeMoS decreases, and the conduction band offset value increases. These properties enrich the research and application of transition metal dichalcogenide-related heterostructures as optoelectronic and nanoelectronic devices.

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Acknowledgments

This work is supported by the Grants from National Key R&D Program of the MOST of China (No. 2022YFA1602602), Provincial Natural Science Foundation of Hunan (No. 2022JJ30553), Scientific Research Fund of Hunan Provincial Education Department (Nos. 21A0080, 21B0128), and National Natural Science Foundation of China (No 12274359), Hunan Key Laboratory of Two-Dimensional Materials (No. 2018TP1010), and Research Project of Wuhan Polytechnic University (No. 2023Y38).

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Authors and Affiliations

  1. School of Electrical and Electronic Engineering, Wuhan Polytechnic University, Wuhan, 430023, China

    Huating Liu

  2. Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, School of Physics and Optoelectronic, Xiangtan University, Xiangtan, 411105, Hunan, China

    Huating Liu, Zongyu Huang, Shenrui Zhang & Xiang Qi

  3. Hunan Key Laboratory of Two Dimensional Materials, Hunan University, Changsha, 410082, China

    Zongyu Huang

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  1. Huating Liu
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Liu, H., Huang, Z., Zhang, S. et al. Tunable Electronic Structure Oscillations on Layer-Dependent Multilayer Janus Heterostructures. J. Electron. Mater. 52, 5955–5963 (2023). https://doi.org/10.1007/s11664-023-10523-6

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