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Theoretical investigation on the electronic structure of new InSe/CrS2 van der Waals heterostructure

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  • FOCUS ISSUE: Transition Metal-Based Nanomaterials
  • Published:
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Abstract

Atomically thin, two-dimensional (2D) indium selenide (InSe) is a new graphene-like semiconducting material which has gained significant attention due to the large tunability in the bandgap (from 1.4 to 2.6 eV) and high carrier mobility. Constructing InSe-based van der Waals heterostructure (vdWH) is a potential way to achieve more desirable properties and further extend the application of InSe. Herein, we firstly demonstrate the electronic and optical properties of the InSe/CrS2 vdWH by using first-principles calculation. Our results suggest that this heterostructure has an intrinsic mixing band alignment with the bandgap of 1.20 eV, which shows a good light absorption in visible light region. Meanwhile, an intrinsic mixing band alignment can be transformed between type-I and type-II. Moreover, the bandgap values can be tuned by applying electric field. These results indicate that the flexible InSe/CrS2 vdWH can provide new ways to utilize 2D materials in future optoelectronic devices.

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The raw/processed data required to reproduce these findings cannot be shared at this time as the data are a part of an ongoing study.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (11804393) and the Fundamental Research Funds for the Central Universities (18CX02043A).

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Authors and Affiliations

  1. College of Science, China University of Petroleum, Qingdao, 266580, China

    Yahui Guo & Li Zhao

  2. Institute of Molecular Sciences and Engineering, Shandong University, Qingdao, 266000, China

    Daoyuan Zheng

Authors
  1. Yahui Guo
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  2. Li Zhao
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  3. Daoyuan Zheng
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Correspondence to Yahui Guo.

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Guo, Y., Zhao, L. & Zheng, D. Theoretical investigation on the electronic structure of new InSe/CrS2 van der Waals heterostructure. Journal of Materials Research 37, 2157–2164 (2022). https://doi.org/10.1557/s43578-022-00548-8

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  • DOI: https://doi.org/10.1557/s43578-022-00548-8

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