Screening 2D materials with topological flat bands

Abstract: Topological flat band (TFB) has been proposed theoretically in various lattice models, to exhibit a rich spectrum of intriguing physical behaviors. However, the experimental demonstration of flat band (FB) properties has been severely hindered by the lack of materials realization. Here, by screening materials from a first-principles materials database, we identify a group of 2D materials with TFBs near the Fermi level, covering some simple line-graph and generalized line-graph FB lattice models. These include the Kagome sublattice of O in TiO2 yielding a spin-unpolarized TFB, and that of V in ferromagnetic V3F8 yielding a spin-polarized TFB. Monolayer Nb3TeCl7 and its counterparts from element substitution are found to be breathing-Kagome-lattice crystals. The family of monolayer III2VI3 compounds exhibit a TFB representing the coloring-triangle lattice model. ReF3, MnF3 and MnBr3 are all predicted to be diatomic-Kagome-lattice crystals, with TFB transitions induced by atomic substitution. Finally, HgF2, CdF2 and ZnF2 are discovered to host dual TFBs in the diamond-octagon lattice. Our findings pave the way to further experimental exploration of eluding FB materials and properties.