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Topological Insulators (TIs) are unique materials where insulating bulk hostslinearly dispersing surface states protected by the Time-Reversal Symmetry(TRS). These states lead to dissipationless current flow, which makes thisclass of materials highly promising for spintronic applications. Here, wepredict new TIs via high-throughput screening by employing state-of-the-artfirst-principles based methodologies, viz., Density Functional Theory (DFT) andmany-body perturbation theory (G0W0) combined with Spin-Orbit Coupling (SOC).For this, we take a well-known 3D TI, TlBiSe2 and perform complete substitutionwith suitable materials at different sites to check if the obtainedisostructural materials exhibit topological properties. Subsequently, we scanthese materials based on SOC-induced parity inversion at Time-ReversalInvariant Momenta (TRIM). Later, to confirm the topological nature of selectedmaterials, we plot their surface states along with calculation of Z2invariants. Our results show that GaBiSe2 is a Strong Topological Insulator(STI). Besides, we report six Weak Topological Insulators (WTIs) viz. PbBiSe2,SnBiSe2, SbBiSe2, Bi2Se2, TlSnSe2 and PbSbSe2. We have further verified thatall the reported TIs are dynamically stable showing all real phonon modes ofvibration.

Exploring strong and weak topological states on isostructural substitutions in TlBiSe2