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Twist-engineered tunability in vertical MoS2/MoSe2 heterostructure

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Abstract

Two-dimensional (2D) layered materials and its heterostructures grab a lot of attention because of their outstanding electronic properties for wide area of applications. In this work, the structural, mechanical, electronic and optical properties of a vertically stacked MoS\(_2\)/MoSe\(_2\) heterostructure have been studied using first-principles-based density functional theory (DFT) calculations. The relative rotation between the monolayers leads to the formation of beautiful Moiré patterns, specifically at a twist angle of \(21.79^\circ\) and \(30^\circ\). The low formation energy and Young’s modulus reflect the thermodynamic and mechanical stability of this heterostructure, respectively. Furthermore, there is a phase change from direct to indirect band-gap semiconductors, as well as band-gap modulation caused by interlayer coupling between the monolayers. We also observed that the optical sensitivity of the MoS\(_2\)/MoSe\(_2\) heterostructures is extremely enhanced at a twist angle of \(60^\circ\) in the visible and infrared regions as compared to its monolayers. The twist-assisted electronic and optical properties of this heterostructure open a novel route to design the 2D stacked nanostructures for next-generation nano- and opto-electronic devices.

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Acknowledgements

We acknowledge the financial support received through the Department of Science and Technology, India through the INSPIRE scheme (Ref: DST/INSPIRE/04/2015/003087), ECR Grant (Ref: ECR/2017/002223), CRG Grant (Ref: CRG/2019/003289), and UGC-DAE Consortium for Scientific Research (Grant Ref: CSR-IC-263, CRS-M-321).

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  1. Department of Physics, Indian Institute of Technology Patna, Bihta, 801103, India

    Saurav Sachin, Shivani Rani, Puja Kumari, Subhasmita Kar & Soumya Jyoti Ray

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  1. Saurav Sachin
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Sachin, S., Rani, S., Kumari, P. et al. Twist-engineered tunability in vertical MoS2/MoSe2 heterostructure. Appl. Phys. A 129, 46 (2023). https://doi.org/10.1007/s00339-022-06282-6

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