Tuning topological phases and electronic properties of monolayer ternary transition metal chalcogenides (ABX_4, A/B = Zr, Hf, or Ti; X = S, Se, or Te)

摘要

Topological materials are very promising materials for technological applications ranging from spintronics to quantum computation. Here, based on first-principles calculations, we predict a family of two-dimensional (2D) topological materials in nine ternary transition metal chalcogenides (TTMCs) ABX_4, where A/B = Zr, Hf, or Ti and X = S, Se, or Te. A total of three compounds (ZrTiTe_4, HfZrTe_4, and HfTiTe_4) are identified to be nontrivial within a hybrid functional calculation. The nontrivial phase originated from the p-d band inversion at the Γ point with spin-orbit coupling. The structural stability of these monolayers is confirmed by phonon spectrum analysis, showing no negative phonon frequencies. The diversity of TTMCs will open a wide possibility for tuning the bandgap and will provide a variety of opportunities for 2D and topological materials research.