Electronic structures and magnetism of MTe2 (M = Cr, V, and Fe) monolayer nanoribbons

IF 1.4 4区物理与天体物理 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

AIP Advances Pub Date : 2024-09-17 DOI:10.1063/5.0223768

Wei Chen, Qi Chen, Jianmin Zhang, Yu Zheng, Ying Long

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Abstract

Inspired by the fabrication of the transition metal dichalcogenide nanoribbons with well-defined atomically precise edges, we study the stability, electronic structures, and magnetism of MTe2 (M = Cr, V, and Fe) monolayer nanoribbons. The calculations indicate that all three types of monolayers can form structurally stable zigzag (ZNR) and armchair (ANR) nanoribbons, which significantly alter the properties of the monolayer films, as shown in Table I. For the zigzag nanoribbons, CrTe2-ZNR transitions from a non-magnetic semiconductor to a ferrimagnetic metal. VTe2-ZNR transforms from a ferromagnetic semiconductor to a ferrimagnetic metal. FeTe2-ZNR mostly maintains the characteristics of the monolayer. For the armchair nanoribbons, CrTe2-ANR exhibits ferrimagnetism. The electrical conductivity is related to the width. CrTe2-ANR with narrow width is semiconducting, while wider ones are metallic. VTe2-ANR displays ferromagnetic or ferrimagnetic metallic behavior depending on the width. FeTe2-ANR with widths larger than 11 remains ferromagnetic metal, while with narrow widths are unstable. In addition, the magnetism of all MTe2 monolayer nanoribbons primarily originates from the 3d transition metal atoms. These findings are essential for applications of MTe2 nanoribbons-based low-dimensional spintronic devices.

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MTe2（M = Cr、V 和 Fe）单层纳米带的电子结构和磁性

受具有明确原子精确边缘的过渡金属二掺杂纳米带制备技术的启发，我们研究了 MTe2（M = Cr、V 和 Fe）单层纳米带的稳定性、电子结构和磁性。计算结果表明，所有三种类型的单层都能形成结构稳定的之字形（ZNR）和扶手椅形（ANR）纳米带，它们会显著改变单层薄膜的性质，如表 I 所示。对于人字形纳米带，CrTe2-ZNR 从非磁性半导体转变为铁磁性金属。VTe2-ZNR 从铁磁性半导体转变为铁磁性金属。FeTe2-ZNR 大多保持了单层的特性。对于扶手纳米带，CrTe2-ANR 表现出铁磁性。导电性与宽度有关。宽度较窄的 CrTe2-ANR 是半导体，而宽度较宽的则是金属。VTe2-ANR 根据宽度的不同表现出铁磁性或铁磁性金属特性。宽度大于 11 的 FeTe2-ANR 仍然是铁磁性金属，而宽度较窄的则不稳定。此外，所有 MTe2 单层纳米带的磁性主要来自 3d 过渡金属原子。这些发现对于基于 MTe2 纳米带的低维自旋电子器件的应用至关重要。

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

AIP Advances NANOSCIENCE & NANOTECHNOLOGY-MATERIALS SCIENCE, MULTIDISCIPLINARY

CiteScore

2.80

自引率

6.20%

发文量

1233

审稿时长

2-4 weeks

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