Families of asymmetrically functionalized germanene films as promising quantum spin Hall insulators

Abstract

Topological insulators (TIs), exhibiting the quantum spin Hall (QSH) effect, are promising for developing dissipationless transport devices that can be realized under a wide range of temperatures. The search for new two-dimensional (2D) TIs is essential for TIs to be utilized at room-temperature, with applications in optoelectronics, spintronics, and magnetic sensors. In this work, we used first-principles calculations to investigate the geometric, electronic, and topological properties of GeX and GeMX (M = C, N, P, As; X = H, F, Cl, Br, I, O, S, Se, Te). In 26 of these materials, the QSH effect is demonstrated by a spin–orbit coupling (SOC) induced large band gap and a band inversion at the Γ point, similar to the case of an HgTe quantum well. In addition, engineering the intra-layer strain of certain GeMX species can transform them from a regular insulator into a 2D TI. This work demonstrates that asymmetrical chemical functionalization is a promising method to induce the QSH effect in 2D hexagonal materials, paving the way for practical application of TIs in electronics.