Large out-of-plane piezoelectric response of ferromagnetic monolayer MoXF (X=S, Se): First principles predictions

IF 3.5 2区物理与天体物理 Q2 PHYSICS, APPLIED

Applied Physics Letters Pub Date : 2025-03-20 DOI:10.1063/5.0255746

Shiyu Xiao, Songli Dai, Furong Xu, Heng Wang, Zhigang Yu, Zean Tian

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引用次数: 0

Abstract

With both piezoelectric and ferromagnetic states, two-dimensional (2D) materials have garnered significant interest due to their immense potential in the field of spintronic devices. In this paper, the stability, electronic structure, piezoelectric properties, and magnetic characteristics of 2D piezoelectric ferromagnetic semiconductor MoXF (X = S, Se) monolayers were systematically investigated through first-principles calculations and Monte Carlo simulations. It is found that both MoSF and MoSeF are stable intrinsic ferromagnetic semiconductors and exhibit excellent out-of-plane piezoelectric coefficients (d31) of 1.05 and 1.40 pm/V, respectively, which surpass most 2D materials. They also possess out-of-plane magnetic anisotropy energy and high Curie temperatures (Tc, 227 and 210 K, respectively). In addition, biaxial strain has a significant effect on the piezoelectric properties and magnetic properties of MoSeF monolayers, which can enhance the application potential of the material. The findings suggest that MoXF monolayers hold tremendous potential for multifunctional semiconductor spintronic applications.

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具有压电和铁磁两种状态的二维（2D）材料在自旋电子器件领域具有巨大的潜力，因而备受关注。本文通过第一性原理计算和蒙特卡罗模拟，系统研究了二维压电铁磁半导体 MoXF（X = S，Se）单层材料的稳定性、电子结构、压电特性和磁特性。研究发现，MoSF 和 MoSeF 都是稳定的本征铁磁半导体，并表现出优异的面外压电系数（d31），分别为 1.05 和 1.40 pm/V，超过了大多数二维材料。它们还具有面外磁各向异性能和较高的居里温度（Tc，分别为 227 K 和 210 K）。此外，双轴应变对 MoSeF 单层材料的压电性能和磁性能有显著影响，从而提高了该材料的应用潜力。研究结果表明，MoXeF 单层材料在多功能半导体自旋电子应用方面具有巨大潜力。

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

Applied Physics Letters 物理-物理：应用

CiteScore

6.40

自引率

10.00%

发文量

1821

审稿时长

1.6 months

期刊介绍： Applied Physics Letters (APL) features concise, up-to-date reports on significant new findings in applied physics. Emphasizing rapid dissemination of key data and new physical insights, APL offers prompt publication of new experimental and theoretical papers reporting applications of physics phenomena to all branches of science, engineering, and modern technology. In addition to regular articles, the journal also publishes invited Fast Track, Perspectives, and in-depth Editorials which report on cutting-edge areas in applied physics. APL Perspectives are forward-looking invited letters which highlight recent developments or discoveries. Emphasis is placed on very recent developments, potentially disruptive technologies, open questions and possible solutions. They also include a mini-roadmap detailing where the community should direct efforts in order for the phenomena to be viable for application and the challenges associated with meeting that performance threshold. Perspectives are characterized by personal viewpoints and opinions of recognized experts in the field. Fast Track articles are invited original research articles that report results that are particularly novel and important or provide a significant advancement in an emerging field. Because of the urgency and scientific importance of the work, the peer review process is accelerated. If, during the review process, it becomes apparent that the paper does not meet the Fast Track criterion, it is returned to a normal track.