Localized Wannier function based tight-binding models for two-dimensional allotropes of bismuth

With its monoelemental composition, various crystalline forms and an inherently strong spin-orbit coupling, bismuth has been regarded as ideal prototype material to expand our understanding of topological electronic structures. In particular, two-dimensional thin films have attracted a growing interest due potential applications in transistors spintronics. This calls for effective physical model give accurate interpretation the novel phenomena shown by bismuth. However, conventional semi-empirical approach adapting bulk hoppings fails capture features allotropes because band topology is heavily influenced symmetries well atom spacings. Here we provide new parameterization using localized Wannier functions derived from Bloch states first-principles calculations. We construct tight-binding models three types allotropes: Bi (111) bilayer, bismuthene Bi(110) bilayer. demonstrate that can successfully reproduce structures, these allotropes. anticipate be extended other similar structures such antimonene arsenene. Moreover, serve starting point investigating electron/spin transport electromagnetic response low-dimensional devices.