Y3-/X3Y4-THB金属有机网络中本征二维拓扑绝缘体的预测
Prediction of intrinsic two-dimensional topological insulators in Y3-/X3Y4-tetrahydroxybenzene metal-organic networks
殷翼扬 1高艺璇 1张礼智 2张余洋 1杜世萱1
作者信息
- 1. University of Chinese Academy of Sciences and Institute of Physics,Chinese Academy of Sciences,Beijing 100191,China
- 2. National Center for Nanoscience and Technology,Beijing 100191,China
- 折叠
摘要
本工作利用基于密度泛函理论的高通量计算方法,研究了由金属团簇和四羟基苯(THB)分子形成的232个具有Kagome晶格的有机金属网格.在由THB分子和过渡金属原子三聚体(称为Y3-THB)组成的有机金属网格中,有7种网格结构是本征有机拓扑绝缘体.进一步引入过渡金属原子(Tl,Pb,Bi)后得到的X3Y4-THB结构中,发现了9个具有较大自旋轨道耦合能隙的本征有机拓扑绝缘体.在这些本征拓扑绝缘体中,α相Pb3Zn4-THB结构是具有拓扑平带的拓扑绝缘体,其非平庸自旋轨道耦合能隙(97.5 meV)几乎是其平带带宽(22.5 meV)的4倍,是实现分数量子霍尔效应的理想平台.该工作为设计具有大能隙的二维有机拓扑绝缘体提供了新的途径.
Abstract
Using high-throughput density functional the-ory calculations,we investigate 232 honeycomb-Kagome metal-organic networks formed by two types of metal clusters and tetrahydroxybenzene(THB)molecules.Among the me-tal-organic frameworks(MOFs)formed with THB molecules and tri-metallic nanoclusters(referred to as Y3-THB),we find that seven structures are intrinsically topologically nontrivial.By introducing post-transition metal atoms(Tl,Pb,and Bi),nine intrinsic organic topological insulator candidates with considerably larger spin-orbit coupling gaps are discovered among the structure family X3Y4-THB.Typically,the a-Pb3 Zn4-THB structure has a nontrivial gap of 97.5 meV,almost four times larger than its flat bandwidth(22.5 meV),which can be an ideal platform for realizing the fractional quantum Hall effect.This study provides a new avenue for designing two-dimensional(2D)topological MOFs with large topologi-cal band gaps.
关键词
high-throughput/two-dimensional/topological in-sulator/metallic cluster/metal-organic framework/flat bandKey words
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基金项目
国家重点研发计划(2019YFA0308500)
国家重点研发计划(2022YFA1204103)
国家自然科学基金(52250402)
国家自然科学基金(52201231)
国家自然科学基金(22372047)
国家自然科学基金(61888102)
Chinese Academy of Sciences(CAS)Project for Young Scientists in Basic Research(YSBR-003)
中央高校基本科研业务费专项()
CAS Key Laboratory of Vacuum Physics()
出版年
2024
NETL
NSTL
万方数据