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Functionalized tellurene; a candidate large-gap 2D topological insulator.

Raghottam M Sattigeri1, Prafulla K Jha1

  • 1Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara-390002, Gujarat, India.

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Summary

Oxygen functionalization enables stable honeycomb lattice structures for group VI elemental monolayers, like tellurene. This creates exotic quantum properties for spintronic and valleytronic applications.

Keywords:
2D topological insulatorDFTselenenetellurene

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Quantum Chemistry

Background:

  • Group IV and V elemental xenes exhibit non-trivial topological properties in honeycomb lattice structures (HLS).
  • Theoretical studies predicted group VI elemental monolayers cannot exist in HLS, but recent experiments suggest otherwise.
  • Exploration of topological properties in group VI elemental monolayers is crucial for next-generation electronics.

Purpose of the Study:

  • To investigate the dynamic stability and topological properties of functionalized group VI elemental monolayers.
  • To explore the potential of these materials for spintronic and valleytronic applications.
  • To quantify the topological character and assess practical device viability.

Main Methods:

  • Theoretical modeling of oxygen-functionalized group VI elemental monolayers (e.g., tellurene) in HLS.
  • Analysis of orbital filtering effects, broken spatial inversion symmetry, and spin-orbit coupling.
  • Calculation of Z2 invariant, Chern number, spin Hall conductivity, Berry curvatures, and quantum-well properties.

Main Results:

  • Oxygen functionalization stabilizes group VI elemental monolayers in HLS, exhibiting dynamic stability.
  • The functionalized system displays a large spin-orbit coupling induced gap (≈0.36 eV) and edge Dirac cones.
  • High spin Hall conductivity, potential valley Hall effects, and a non-trivial topological character (Z2=1, C=1) were observed.
  • Strain-engineered hBN/TeO/hBN quantum wells show a significant non-trivial gap (≈0.11 eV).

Conclusions:

  • Functionalization of group VI elemental monolayers with oxygen yields exotic quantum properties.
  • These properties are robust against degradation, offering viable electronic degrees of freedom.
  • The materials show significant promise for room-temperature spintronic and valleytronic applications.