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<p>Holey graphyne (HGY), a structural derivative of graphyne, has emerged as promising structures for different branches of science and technology due to its electronic and mechanical properties. In this present work, a systematic first principles study has been done to find out the structural and electronic properties of single layer and bi-layer HGY under the combined influence of strain, spin-orbit coupling (SOC), and van-der Waals (vdW) interaction. Our investigation reveals that for single layered HGY, the SOC effect produces a distinct gap narrowing, due to the shift of valence band towards the Fermi level while in the bilayer HGY, the existing band gap modifies due to the SOC. The external biaxial strain significantly modify both the conduction and valence band edges, further leading to band gap reduction and band overlap at the K point. The research examines band structures, density of states (DOS), and structural alterations through high-symmetry paths (Γ–M–K–Γ). The results show that SOC has a big effect on the bandgap, while strain (up to 3%) causes changes in the C–C bond length (1.41 Å → 1.36 Å) and changes the bandgap from 0.63&#xa0;eV to 0.36&#xa0;eV. vdW correction further stabilizes the bilayer structures and modifies the gap up to 0.1&#xa0;eV. The results signify the strong interplay between strain engineering, SOC, and interlayer interaction in HGY based heterostructures.</p>

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Interlayer coupling and spin–orbit driven band gap engineering in holey graphyne

  • 期刊论文

  • 发表日期：

    2026年5月21日

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  • Ravi Trivedi,
  • M. Megha,
  • Prince Paul

摘要

Holey graphyne (HGY), a structural derivative of graphyne, has emerged as promising structures for different branches of science and technology due to its electronic and mechanical properties. In this present work, a systematic first principles study has been done to find out the structural and electronic properties of single layer and bi-layer HGY under the combined influence of strain, spin-orbit coupling (SOC), and van-der Waals (vdW) interaction. Our investigation reveals that for single layered HGY, the SOC effect produces a distinct gap narrowing, due to the shift of valence band towards the Fermi level while in the bilayer HGY, the existing band gap modifies due to the SOC. The external biaxial strain significantly modify both the conduction and valence band edges, further leading to band gap reduction and band overlap at the K point. The research examines band structures, density of states (DOS), and structural alterations through high-symmetry paths (Γ–M–K–Γ). The results show that SOC has a big effect on the bandgap, while strain (up to 3%) causes changes in the C–C bond length (1.41 Å → 1.36 Å) and changes the bandgap from 0.63 eV to 0.36 eV. vdW correction further stabilizes the bilayer structures and modifies the gap up to 0.1 eV. The results signify the strong interplay between strain engineering, SOC, and interlayer interaction in HGY based heterostructures.