Exploring strong and weak topological states on isostructural substitutions in TlBiSe2

Abstract

Topological Insulators (TIs) are unique materials where insulating bulk hosts linearly dispersing surface states protected by the Time-Reversal Symmetry (TRS). These states lead to dissipationless current flow, which makes this class of materials highly promising for spintronic applications. Here, we predict new TIs via high-throughput screening by employing state-of-the-art first-principles based methodologies, viz., Density Functional Theory (DFT) and many-body perturbation theory (G 0 W 0 ) combined with Spin-Orbit Coupling (SOC). For this, we take a well-known 3D TI, TlBiSe 2 and perform complete substitution with suitable materials at different sites to check if the obtained isostructural materials exhibit topological properties. Subsequently, we scan these materials based on SOC-induced parity inversion at Time-Reversal Invariant Momenta (TRIM). Later, to confirm the topological nature of selected materials, we plot their surface states along with calculation of Z 2 invariants. Our results show that GaBiSe 2 is a Strong Topological Insulator (STI). Besides, we report six Weak Topological Insulators (WTIs) viz. PbBiSe 2 , SnBiSe 2 , SbBiSe 2 , Bi 2 Se 2 , TlSnSe 2 and PbSbSe 2 . We have further verified that all the reported TIs are dynamically stable showing all real phonon modes of vibration.