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Network Covalent Solids02:18

Network Covalent Solids

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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
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Isolated atoms have discrete energy levels that are well described by the Bohr model. And, it quantifies the energy of an electron in a hydrogen atom as En. Higher quantum numbers 'n' yield less negative, closer electron energy levels.
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When two or more atoms come together to form a molecule, their atomic orbitals combine and molecular orbitals of distinct energies result. In a solid, there are a large number of atoms, and therefore a large number of atomic orbitals that may be combined into molecular orbitals. These groups of molecular orbitals are so closely placed together to form continuous regions of energies, known as the bands.
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According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
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Topological electronic states in holey graphyne.

Yong-Cheng Jiang1,2, Toshikaze Kariyado1, Xiao Hu1,2

  • 1Research Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba 305-0044, Japan.

Nanotechnology
|January 31, 2024
PubMed
Summary

Holey graphyne (HGY), a novel 2D carbon material, exhibits unique topological electronic states. These states, including corner and helical edge states, offer potential for advanced electronic applications.

Keywords:
DFT theoryband inversiongraphynetopological insulator

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Quantum Chemistry

Background:

  • Two-dimensional (2D) carbon allotropes, like graphene, are extensively studied for their unique electronic properties.
  • Graphyne, a class of 2D carbon materials, offers diverse structural possibilities beyond graphene.
  • Holey graphyne (HGY) is a recently synthesized 2D carbon allotrope with potential for novel electronic behavior.

Purpose of the Study:

  • To investigate the electronic properties of holey graphyne (HGY).
  • To identify and characterize topological electronic states within HGY.
  • To explore the potential of HGY for future electronic applications.

Main Methods:

  • First-principles calculations were employed to model the electronic structure of HGY.
  • Wannier tight-binding modeling was used to analyze topological invariants.
  • Symmetry analysis, specifically C2 symmetry, was applied to understand topological properties.

Main Results:

  • HGY exhibits higher-order topological electronic states associated with C2 symmetry.
  • Corner modes were predicted in HGY nanoflakes, consistent with experimental precursors.
  • A Z2 invariant characterizes a nontrivial topology with a significant 0.52 eV band gap.
  • Helical edge states, similar to the quantum spin Hall effect, were observed after hydrogenation.

Conclusions:

  • HGY possesses robust topological electronic states, including higher-order topological invariants and helical edge states.
  • The predicted topological features, such as corner modes, are experimentally observable.
  • Hydrogenated HGY shows promise for realizing quantum spin Hall-like effects, paving the way for HGY-based electronics.