Topological band transition between hexagonal and triangular lattices with (p,p) orbitals

Area of Science:

• Condensed Matter Physics
• Materials Science
• Quantum Chemistry

Background:

• Two-dimensional (2D) materials offer unique electronic properties.
• Topological phase transitions are crucial for advanced electronic devices.
• Understanding orbital interactions is key to designing novel materials.

Purpose of the Study:

• Investigate band evolution in 2D hexagonal lattices with (p,p) orbitals.
• Explore topological phase transitions driven by symmetry breaking and spin-orbit coupling.
• Identify potential 2D topological materials for spintronic and quantum computing applications.

Main Methods:

• Combined tight-binding modeling with density functional theory (DFT) calculations.
• Analyzed electronic band structures and topological properties.
• Utilized first-principles calculations to validate theoretical models.

Main Results:

• The (p,p)-orbital hexagonal lattice model exhibits flat and Dirac bands.
• Symmetry breaking transforms the lattice, altering band structures.
• Half-hydrogenated stanene shows ferromagnetism and a quantum anomalous Hall (QAH) effect with a 0.15 eV gap.

Conclusions:

• Orbital degrees of freedom significantly influence the electronic and topological properties of 2D materials.
• The findings provide a pathway for designing 2D topological materials.
• This research has implications for future electronic, spintronic, and quantum computing devices.