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

Abstract

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 p_x,y and p_z 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.