Tuning topological phases and electronic properties of monolayer ternary transition metal chalcogenides (ABX4, A/B = Zr, Hf, or Ti; X = S, Se, or Te)
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) AB...
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Veröffentlicht in: | Applied physics letters 2021-03, Vol.118 (11) |
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Sprache: | eng |
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Zusammenfassung: | 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) ABX4, where A/B = Zr, Hf, or Ti and X = S, Se, or Te. A total of three compounds (ZrTiTe4, HfZrTe4, and HfTiTe4) are identified to be nontrivial within a hybrid functional calculation. The nontrivial phase originated from the p-d band inversion at the Г 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. |
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ISSN: | 0003-6951 1077-3118 |
DOI: | 10.1063/5.0036838 |