Robust Room-Temperature Quantum Spin Hall Effect in Methyl-functionalized InBi honeycomb film

Abstract: Two-dimensional (2D) group-III-V honeycomb films have attracted significant interest for their potential application in fields of quantum computing and nanoeletronics. Searching for 2D III-V films with high structural stability and large-gap are crucial for the realizations of dissipationless transport edge states using quantum spin Hall (QSH) effect. Based on first-principles calculations, we predict that the methyl-functionalized InBi monolayer (InBiCH3) has no dynamic instability, and host a QSH state with a band gap as large as 0.29 eV, exhibiting an interesting electronic behavior viable for room-temperature applications. The topological characteristic is confirmed by s-pxy bands inversion, topological invariant Z2 number, and the time-reversal symmetry protected helical edge states. Noticeably, the QSH states are tunable and robust against the mechanical strain, electric field and different levels of methyl coverages. We also find that InBiCH3 supported on h-BN substrate maintains a nontrivial QSH state, which harbors the edge states lying within the band gap of substrate. These findings demonstrate that the methyl-functionalized III-V films may be a good QSH platform for device design and fabrication in spintronics.