Topological phase transition induced by px,y and pz band inversion in a honeycomb lattice.

The search for more types of band inversion-induced topological states is of great scientific and experimental interest. Here, we proposed that the band inversion between px,y and pz orbitals can produce a topological phase transition in honeycomb lattices based on tight-binding model analyses. The corresponding topological phase diagram was mapped out in the parameter space of orbital energy and spin-orbit coupling. Specifically, the quantum anomalous Hall (QAH) effect could be achieved when ferromagnetism was introduced. Moreover, our first-principles calculations demonstrated that the two systems of half-iodinated silicene (Si2I) and one-third monolayer of bismuth epitaxially grown on the Si(111)-√3 ×√3 surface are ideal candidates for realizing the QAH effect with Curie temperatures of ∼101 K and 118 K, respectively. The underlying physical mechanism of this scheme is generally applicable, offering broader opportunities for the exploration of novel topological states and high-temperature QAH effect systems.