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Germanene on single layer ZnSe substrate: Novel electronic and optical properties

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 moderate direct bandgap of 0.503 eV in the most stable pattern. Furthermore, the heterostructure experience semiconductor-to-metal bandgap transition when subjected to external out-of-plane electric field. We also found that the 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 AAII pattern via adjusting the interlayer distance. Quiet interestingly, the calculated results exhibit that the germanene/ZnSe heterobilayers structure has a perfect optical absorption in the solar spectrum, infrared light adsorption and UV light zone, which is superior to the individual ZnSe substrate and germanene. The staggered interfacial gap and the tunable energy band structure via interlayer distance, external electric field and strain, thus, the germanene/ZnSe heterostructure is expected to a promising candidate for field effect transistors (FETs) and nanoelectronic applications.

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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, Accepted Manuscript
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    Germanene on single layer ZnSe substrate: Novel electronic and optical properties

    H. Ye, F. F. Hu, H. Tang, L. Yang, X. Chen, L. G. Wang and G. Zhang, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP00870A

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