Robust topological insulating property in C₂X-functionalized III-V monolayers.

IF 2.9 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Nanotechnology Pub Date : 2024-10-10 DOI:10.1088/1361-6528/ad8098

Xianghong Xue, Zhihua Lin, Rui Gao, Bingzhuo Yang, Haoyu Wang, Mengmeng Han, Nannan Han

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Abstract

Two-dimensional topological insulators (TIs) show great potential applications in low-power quantum computing and spintronics due to the spin-polarized gapless edge states. However, the small bandgap limits their room-temperature applications. Based on first-principles calculations, a series of C₂X (X = H, F, Cl, Br and I) functionalized III-V monolayers are investigated. The nontrivial bandgaps of GaBi-(C₂X)₂, InBi-(C₂X)₂, TlBi-(C₂X)₂and TlSb-(C₂X)₂are found to between 0.223 and 0.807 eV. For GaBi-(C₂X)₂and InBi-(C₂X)₂, the topological insulating properties originate from thes-px,yband inversion induced by the spin-orbital coupling (SOC) effect. While for TlBi-(C₂X)₂and TlSb-(C₂X)₂, the topological insulating properties are attributed to the SOC effect-induced band splitting. The robust topological characteristics are further confirmed by topological invariantsZ₂and the test under biaxial strain. Finally, two ideal substrates are predicted to promote the applications of these TIs. These findings indicate that GaBi-(C₂X)₂, InBi-(C₂X)₂, TlBi-(C₂X)₂and TlSb-(C₂X)₂monolayers are good candidates for the fabrication of spintronic devices.

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C2X 功能化 III-V 族单层材料的稳健拓扑绝缘特性。

二维（2D）拓扑绝缘体（TIs）由于具有自旋极化的无间隙边缘态，在低功耗量子计算和自旋电子学中显示出巨大的应用潜力。然而，小带隙限制了它们在室温下的应用。基于第一原理计算，研究了一系列 C2X（X = H、F、Cl、Br 和 I）官能化 III-V 单层。结果发现，GaBi-(C2X)2、InBi-(C2X)2、TlBi-(C2X)2 和 TlSb-(C2X)2 的非琐带隙介于 0.223 和 0.807 eV 之间。对于 GaBi-(C2X)2 和 InBi-(C2X)2 而言，拓扑绝缘特性源于自旋轨道耦合（SOC）效应引起的 s-px,y 带反转。而对于 TlBi-(C2X)2 和 TlSb-(C2X)2，拓扑绝缘特性则归因于 SOC 效应诱导的带分裂。拓扑不变量 Z2 和双轴应变测试进一步证实了其稳健的拓扑特性。最后，还预测了两种理想的衬底可促进这些拓扑绝缘体的应用。这些发现表明，GaBi-(C2X)2、InBi-(C2X)2、TlBi-(C2X)2 和 TlSb-(C2X)2 单层是制造自旋电子器件的良好候选材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Nanotechnology 工程技术-材料科学：综合

CiteScore

7.10

自引率

5.70%

发文量

820

审稿时长

2.5 months

期刊介绍： The journal aims to publish papers at the forefront of nanoscale science and technology and especially those of an interdisciplinary nature. Here, nanotechnology is taken to include the ability to individually address, control, and modify structures, materials and devices with nanometre precision, and the synthesis of such structures into systems of micro- and macroscopic dimensions such as MEMS based devices. It encompasses the understanding of the fundamental physics, chemistry, biology and technology of nanometre-scale objects and how such objects can be used in the areas of computation, sensors, nanostructured materials and nano-biotechnology.