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Oxygen-functionalized TlTe buckled honeycomb from first-principles study.

Qing Lu1, Yi-Ming Wen, Zhao-Yi Zeng

  • 1Institute of Atomic and Molecular Physics, College of Physical Science and Technology, Sichuan University, Chengdu 610064, China. xrchen@scu.edu.cn.

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Summary
This summary is machine-generated.

Oxygen-functionalized TlTeO exhibits a quantum spin Hall (QSH) state with a 0.17 eV band gap, enabling room-temperature topological insulator applications. This robust QSH phase is achievable experimentally, paving the way for novel topological devices.

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Quantum Chemistry

Background:

  • Topological insulators require sizable band gaps for room-temperature applications.
  • Quantum spin Hall (QSH) state is a key property for topological devices.

Purpose of the Study:

  • To investigate the potential of oxygen-functionalized TlTe (TlTeO) as a room-temperature topological insulator.
  • To explore the origin and robustness of the QSH state in TlTeO.

Main Methods:

  • First-principles calculations were employed to study the electronic structure of TlTeO.
  • Analysis included band gap determination, spin-orbit coupling (SOC) effects, and topological invariant (Z2) calculations.

Main Results:

  • Oxygen-functionalized TlTeO demonstrates a QSH state with a 0.17 eV band gap.
  • The QSH phase originates from SOC-induced p-p band gap opening.
  • The QSH state is robust against strain and achievable with high oxygen coverage (>75%).

Conclusions:

  • TlTeO is a promising candidate material for room-temperature topological insulator applications.
  • The material's robustness and experimental feasibility make it suitable for topological device fabrication.