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A first-principles study of Janus monolayer MXY (M = Mo, W; X, Y = S, Se, Te)/SiO2 van der Waals heterojunctions for integrated optical fibers

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Abstract

Heterogeneous stacking of silica optical fiber materials and two-dimensional (2D) materials is a very effective strategy to design high-performance optoelectronic devices. Herein, first-principles calculations are performed to study the interface structures of Janus transition metal dichalcogenides (TMDs) monolayers deposited over silicon dioxide (SiO2). A series of van der Waals (vdW) heterostructures based on SiO2 and Janus MXY (M = Mo, W; X, Y = S, Se, Te) monolayers are investigated in geometric, electronic structures and optical properties. Through step-by-step screening, type-I heterojunctions with seven different contact types are investigated to be the best candidates. The interlayer spacing of these selected vdW heterostructures is large, and there is no covalent bond formed at the interface. For different interface contact types, massive electronic interactions are manifested at the Janus TMDs and SiO2 interfaces, indicating the influence of the vdW interactions on the electronic structure of the compound models. In addition, the optical absorption of silica optical fiber materials is enhanced by the composite of 2D Janus TMDs materials. This work could provide theoretical guidelines for the functional properties of the 2D materials’ composite silica optical fibers and contribute to the design of novel optoelectronic devices.

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Acknowledgements

We are thankful for the helpful discussion with Prof. Pengfei Guan and the computational support from the Bei**g Computational Science Research Center (CSRC).

Funding

This study is supported financially by the National Key Research and Development Program of China (No.2021YFB3601201), the Open-Foundation of Key Laboratory of Laser Device Technology, and China North Industries Group Corporation Limited (Grant No. KLLDT202103).

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Authors and Affiliations

  1. School of Information and Communication Engineering, Bei**g University of Posts and Telecommunications, Bei**g, 100876, People’s Republic of China

    **aoning Guan & Mugen Peng

  2. State Key Laboratory of Information Photonics and Optical Communications, Bei**g University of Posts and Telecommunications, Bei**g, 100876, People’s Republic of China

    **aoning Guan, Qian Zhang & Chao Dong

  3. School of Sciences, Bei**g University of Posts and Telecommunications, Bei**g, 100876, People’s Republic of China

    Ru Zhang

  4. Bei**g Key Laboratory of Space-Ground Interconnection and Convergence, Bei**g University of Posts and Telecommunications, Bei**g, 100876, People’s Republic of China

    Gang Liu

  5. School of Electronic Engineering, Bei**g University of Posts and Telecommunications, Bei**g, 100876, People’s Republic of China

    Gang Liu

  6. School of Integrated Circuits, Bei**g University of Posts and Telecommunications, Bei**g, 100876, People’s Republic of China

    Ming Lei & Pengfei Lu

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  1. **aoning Guan
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  2. Qian Zhang
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  4. Ru Zhang
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  6. Gang Liu
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Contributions

**aoning Guan, Qian Zhang, and Chao Dong: Data curation; Investigation; Methodology; Roles/Writing—original draft; Writing—review and editing. Ru Zhang and Mugen Peng: Conceptualization; Data curation; Formal analysis; Roles/Writing—original draft; Writing—review and editing. Gang Liu and Ming lei: Methodology; Funding acquisition; Roles/Writing—original draft; Writing—review and editing. Pengfei Lu: Investigation; Methodology; Validation. All authors read and approved the manuscript.

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Correspondence to Gang Liu or Ming Lei.

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Guan, X., Zhang, Q., Dong, C. et al. A first-principles study of Janus monolayer MXY (M = Mo, W; X, Y = S, Se, Te)/SiO2 van der Waals heterojunctions for integrated optical fibers. Adv Compos Hybrid Mater 5, 3232–3244 (2022). https://doi.org/10.1007/s42114-022-00557-5

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