Unconventional band inversion and intrinsic quantum spin Hall effect in functionalized group-V binary films.

Adequately understanding band inversion mechanism, one of the significant representations of topological phase, has substantial implications for design and regulation of topological insulators (TIs). Here, by identifying an unconventional band inversion, we propose an intrinsic quantum spin Hall (QSH) effect in iodinated group-V binary (ABI) monolayers with a bulk gap as large as 0.409 eV, guaranteeing its viable application at room temperature. The nontrivial topological characters, which can be established by explicit demonstration of Z invariant and gapless helical edge states, are derived from the band inversion of antibonding states of p orbitals at the K point. Furthermore, the topological properties are tunable under strain engineering and external electric field, which supplies a route to manipulate the spin/charge conductance of edge states. These findings not only provide a new platform to better understand the underlying origin of QSH effect in functionalized group-V films, but also are highly desirable to design large-gap QSH insulators for practical applications in spintronics.