The quantum anomalous Hall effect and strong robustness in two-dimensional p-state Dirac half-metals Y3X2 (Y = Li, Na; X = Se, Te)

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2024-11-21 DOI:10.1039/d4cp03830d

Ao Du, Yanghao Tang, Long Kuang, Shi Qiu, Ting Yang, Jinming Cai, Cuixia Yan

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Abstract

Based on first-principles calculations, we have predicted a novel group of 2D p-state Dirac half-metal (DHM) materials, Y₃X₂ (Y = Li, Na; X = Se, Te) monolayers. All the monolayers exhibit intrinsic ferromagnetism. Among them, Li₃Te₂ and Na₃Se₂ open topologically nontrivial band gaps of 4.0 meV and 5.0 meV considering spin–orbit coupling (SOC), respectively. The Curie temperature of Li₃Te₂ is 355 K. The non-zero Chern number and the presence of edge states further confirm that the Li₃Te₂ monolayer is a room-temperature ferromagnetic material and a quantum anomalous Hall (QAH) insulator. Additionally, it is found that Y₃X₂ (Y = Li, Na; X = Se, Te) monolayers exhibit strong robustness against strain and electric fields. Finally, we have proposed the growth of Y₃X₂ (Y = Li, Na; X = Se, Te) monolayers on h-BN substrates, which shows promise for experimental synthesis. Our research indicates that Y₃X₂ (Y = Li, Na; X = Se, Te) monolayers exhibit strong robustness as DHMs, showcasing significant potential for realizing the intrinsic quantum anomalous Hall effect (QAHE).

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二维 p 态狄拉克半金属 Y3X2（Y = Li、Na；X = Se、Te）中的量子反常霍尔效应和强稳健性

基于第一原理计算，我们预测了一组新型二维 p 态狄拉克半金属（DHM）材料，即 Y3X2（Y = Li、Na；X = Se、Te）单层。所有单层都表现出固有铁磁性。其中，考虑到自旋轨道耦合（SOC），Li3Te2 和 Na3Se2 分别打开了 4.0 meV 和 5.0 meV 的拓扑非难带隙。非零切尔恩数和边缘态的存在进一步证实了 Li3Te2 单层是一种室温铁磁材料和量子反常霍尔（QAH）绝缘体。此外，我们还发现 Y3X2（Y = Li、Na；X = Se、Te）单层对应变和电场具有很强的稳健性。最后，我们提出了在 h-BN 基底上生长 Y3X2（Y = Li、Na；X = Se、Te）单层的方法，这为实验合成带来了希望。我们的研究表明，Y3X2（Y = Li，Na；X = Se，Te）单层作为 DHMs 表现出很强的稳健性，为实现本征量子反常霍尔效应（QAHE）展示了巨大的潜力。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.