Discovery of Room-Temperature Topological Insulators in Functionalized Group VA-VA Binary Monolayers: A...

Area of Science:

• Condensed Matter Physics
• Materials Science
• Quantum Information Science

Background:

• Topological insulators and semimetals are essential for developing quantum computing and spintronics.
• Buckled hexagonal monolayers are promising candidates for realizing topological properties.

Purpose of the Study:

• To investigate the atomic structure, electronic band structure, and Z2 invariants of pure and functionalized buckled hexagonal monolayers.
• To identify novel topological materials for advanced technological applications.

Main Methods:

• First-principles calculations were employed to study the electronic properties and topological nature of the selected monolayers.
• Analysis included atomic structure, electronic band structure, and Z2 invariants.

Main Results:

• Identified eight novel topological insulators (BiAsO2, BiAsS2, AsPO2, SbAsO2, SbAsS2, BiSbH2, BiSbO2, BiSbS2) with small SOC-induced band gaps (0.05–0.37 eV).
• Proposed AsPS2 as a topological semiconductor.
• Highlighted the potential for room-temperature topological properties.

Conclusions:

• The predicted room-temperature topological insulators and semiconductors hold significant promise for quantum computing, nanoelectronics, and spintronics.
• These findings contribute to the growing field of topological materials science.