First principles prediction of novel quantum topological insulator state in two-dimensional XMg2Bi2 (X=Eu/Yb)

Abstract

Topological insulator (TIs), a novel quantum state of materials, has a lot of significance in the development of low-power electronic equipments as the conducting edge states display exceptional endurance against back-scattering. The absence of suitable materials with high fabrication feasibility and significant nontrivial bandgap, is now the biggest hurdle in their potential applications in devices. Here, we illustrate using first principles density functional calculations that the quintuplet layers of EuMg2Bi2 and YbMg2Bi2 crystals are potential two-dimensional TIs with a sizeable nontrivial gaps of 72 meV and 147 meV respectively. Dynamical stability of these quintuplet layers of EuMg2Bi2 and YbMg2Bi2 is confirmed by our phonon calculations. The weakly coupled layered structure of parent compounds makes it possible for simple exfoliation from a three-dimensional structure. We observed gapless edge states inside the bulk band gap in both the systems which indicate their TI nature. Further, we observed the anomalous and spin Hall conductivities to be quantized in two dimensional EuMg2Bi2 and YbMg2Bi2 respectively. Our findings predict two viable candidate materials as two dimensional quantum TIs which can be explored by future experimental investigations and possible applications of quantized spin and anomalous Hall conductance in spintronics.