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Issue 23, 2018
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Germanene on single-layer ZnSe substrate: novel electronic and optical properties

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Abstract

In this work, the structural, electronic and optical properties of germanene and ZnSe substrate nanocomposites have been investigated using first-principles calculations. We found that the large direct-gap ZnSe semiconductors and zero-gap germanene form a typical orbital hybridization heterostructure with a strong binding energy, which shows a moderate direct band gap of 0.503 eV in the most stable pattern. Furthermore, the heterostructure undergoes semiconductor-to-metal band gap transition when subjected to external out-of-plane electric field. We also found that applying external strain and compressing the interlayer distance are two simple ways of tuning the electronic structure. An unexpected indirect–direct band gap transition is also observed in the AAII pattern via adjusting the interlayer distance. Quite interestingly, the calculated results exhibit that the germanene/ZnSe heterobilayer structure has perfect optical absorption in the solar spectrum as well as the infrared and UV light zones, which is superior to that of the individual ZnSe substrate and germanene. The staggered interfacial gap and tunability of the energy band structure via interlayer distance and external electric field and strain thus make the germanene/ZnSe heterostructure a promising candidate for field effect transistors (FETs) and nanoelectronic applications.

Graphical abstract: Germanene on single-layer ZnSe substrate: novel electronic and optical properties

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Publication details

The article was received on 06 Feb 2018, accepted on 14 May 2018 and first published on 14 May 2018


Article type: Paper
DOI: 10.1039/C8CP00870A
Citation: Phys. Chem. Chem. Phys., 2018,20, 16067-16076
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    Germanene on single-layer ZnSe substrate: novel electronic and optical properties

    H. Y. Ye, F. F. Hu, H. Y. Tang, L. W. Yang, X. P. Chen, L. G. Wang and G. Q. Zhang, Phys. Chem. Chem. Phys., 2018, 20, 16067
    DOI: 10.1039/C8CP00870A

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