三元运算
自旋电子学
材料科学
单层
拓扑序
声子
带隙
过渡金属
拓扑(电路)
凝聚态物理
量子
纳米技术
物理
铁磁性
化学
量子力学
生物化学
计算机科学
组合数学
催化作用
数学
程序设计语言
作者
Gennevieve Macam,Ali Sufyan,Zhi-Quan Huang,Chia-Hsiu Hsu,Shin-Ming Huang,Hsin Lin,Feng‐Chuan Chuang
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) 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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