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Strain-induced band gap tuning in α-graphyne on its boron nitride analog substrate

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  • Somayeh Behzad

    (Kermanshah University of Technology)

Abstract

The electronic and optical properties of α-graphyne/α-BNyne bilayer, without strain and under strain, are investigated from first-principles calculations. Monolayer α-graphyne has zero band gap and its electronic structure consists of Dirac cone. The zero band gap of α-graphyne is a major impediment for its applications as a semiconductor. The results reveal that an energy gap of 39 meV can be opened for the strain-free α-graphyne/α-BNyne bilayer. The created band gap increases by applying the in-plane biaxial strain and decreasing the interlayer distance. Applying the out-of-plane vertical strain leads to the transforming tendency from linear dispersion near the Fermi energy to parabolic-like dispersion. The linear dispersion of the bands and the position of the Dirac point do not change with the biaxial tensile strain. The peak positions of ε2(ω) spectrum for α-graphyne/α-BNyne bilayer shift to lower energies by applying the biaxial tensile strain, while its peak positions are not significantly shifted by the out-of-plane vertical strain. Graphical abstract

Suggested Citation

  • Somayeh Behzad, 2019. "Strain-induced band gap tuning in α-graphyne on its boron nitride analog substrate," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 92(1), pages 1-8, January.
    • Handle: RePEc:spr:eurphb:v:92:y:2019:i:1:d:10.1140_epjb_e2018-90220-8
    DOI: 10.1140/epjb/e2018-90220-8
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    Computational Methods;

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