Predication of topological states in the allotropes of group-IV elements

Abstract

Three-dimensional topological insulators have been studied for approximately fifteen years, but those made from group-IV elements, especially Ge and Sn, seem particularly attractive owing to their nontoxicity, sizable intrinsic spin-orbit coupling (SOC) strength and natural compatibility with the current semiconductor industry. However, group-IV elemental TIs have rarely been reported, except for the low temperature phase of alpha-Sn under strain. Here, based on first-principles calculations, we propose new allotropes of Ge and Sn, named T5-Ge(Sn), as desirable TIs. These new allotropes are also highly anisotropic Dirac semimetals if the SOC is turned off. To the best of our knowledge, T5-Ge(Sn) are the first 3D allotropes of Ge(Sn) that possess topological states in their equilibrium state at room temperature. Additionally, their isostructures of C and Si are metastable indirect and direct semiconductors. Our work not only reveals two promising TIs, but more profoundly, we justify the advantages of group-IV elements as topological quantum materials (TQMs) for fundamental research and potential practical applications, and thus reveal a new direction in the search for desirable TQMs.