Unified interfacial and intrinsic topology in a large-gap epitaxial two-dimensional insulator
Phys. Rev. B 114, 235111 – Published 9 October, 2026
DOI: https://doi.org/10.1103/x27l-rpv5
Abstract
Two-dimensional topological insulators (2D TIs) are commonly realized either through intrinsic band-gap inversion within a single material or through interfacial band-offset inversion in narrowly tuned heterostructures. Here we demonstrate, based on first-principles calculations, that these two mechanisms can be unified within a single heteroepitaxial platform. We show that monolayer grown on GaSb(111) hosts a robust 2D TI phase for all alloy compositions , with a large topological gap ranging from ∼90 to 240 meV. Layer- and orbital-resolved band analyses show a smooth evolution from interfacial band-offset inversion at low Bi concentration to intrinsic band-gap inversion at high Bi concentration. This evolution is captured by a two-band Dirac (Bernevig-Hughes-Zhang model-type) Hamiltonian with a continuously inverted Dirac mass, placing all band-alignment regimes within the same topological universality class. Our results establish a realistic III–V semiconductor platform for integrating large-gap 2D TIs into wafer-scale device architectures.