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Novel optical properties of MoS2 on monolayer zinc tellurium substrate

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Abstract

The electronic structure and optical properties of the MoS2/ZnTe monolayer have been investigated through first-principles calculations. According to the different atoms’ parallelism, we have discussed five interface growth configurations: Te–Mo, Te–S, Hollow, Zn–Mo, and Zn–S systems. It has been shown that the monolayer MoS2/ZnTe exhibits semiconducting behavior and the band gap of MoS2 can be effectively tuned to 1.60 or 1.28 eV in MoS2 and ZnTe heterobilayer. An unexpected direct–indirect band gap transition is also observed, which is dependent on the stacking pattern and interlayer spacing on MoS2. The optical properties of MoS2/ZnTe heterobilayer reflect the phenomenon of red shift. The absorption edge of pure monolayer molybdenum disulfide is 0.8 eV, while the absorption edges of Te–Mo, Te–S, Hollow, Zn–Mo, and Zn–S systems become 0 eV. As a potential material, these provide a possible way to design effective FETs out of MoS2 on a ZnTe monolayer.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Nos. 61172028 61571210, 11274143, and 11304121) and the Natural Science Foundation of Shandong Province (Grant No. ZR2010EL017).

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Authors and Affiliations

  1. School of Physics and Technology, University of Jinan, Jinan, 250022, Shandong, People’s Republic of China

    Xin-lian Chen, Wei-xiao Ji, Chang-wen Zhang & Pei-ji Wang

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  1. Xin-lian Chen
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  2. Wei-xiao Ji
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  3. Chang-wen Zhang
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Correspondence to Pei-ji Wang.

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Chen, Xl., Ji, Wx., Zhang, Cw. et al. Novel optical properties of MoS2 on monolayer zinc tellurium substrate. J Mater Sci 51, 4580–4587 (2016). https://doi.org/10.1007/s10853-016-9771-4

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