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...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:Applied physics letters 2021-03, Vol.118 (11)
Hauptverfasser: Macam, Gennevieve, Sufyan, Ali, Huang, Zhi-Quan, Hsu, Chia-Hsiu, Huang, Shin-Ming, Lin, Hsin, Chuang, Feng-Chuan
Format: Artikel
Sprache:eng
Schlagworte:
Online-Zugang:Volltext
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
Beschreibung
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.
ISSN:0003-6951
1077-3118
DOI:10.1063/5.0036838