The effect of carrier concentration on the electronic structure and magnetothermal properties of a two-dimensional VTe2 monolayer with a high Curie temperature†

IF 2.9 3区 化学 Q3 CHEMISTRY, PHYSICAL
Shuai-Kang Zhang, Yan-Ling Wu, Zhao-Yi Zeng, Hua-Yun Geng and Xiang-Rong Chen
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Abstract

Two-dimensional (2D) magnetic transition metal dichalcogenides have unique electronic properties, ferromagnetism, and tunable properties in low-dimensional systems. In this paper, the structural, electronic, and magnetic properties of the VTe2 monolayer under different carrier concentrations were investigated using first-principles calculations and Monte Carlo (MC) simulations. It is found that by introducing a suitable number of electrons, the VTe2 monolayer can undergo a transition from a semiconductor to a half-metal state, with 100% spin polarization. The magnetocrystalline anisotropy energy is up to 1855.62 μeV in the z-axis direction, which is conducive to maintaining ferromagnetic order above room temperature. In particular, the easy magnetic axis can undergo an in-plane to out-of-plane transition when doped with a small number of holes. In addition, doping can sensitively enhance or weaken the ferromagnetic exchange coupling strength. The magnetothermal results show that the Curie temperature of the VTe2 monolayer is 547 K in the absence of a size effect, and can be further increased to 574 K when hole doping reaches 1.825 × 1013 cm−2 (0.02 holes per atom). Increasing magnetocrystalline anisotropy and magnetic field can also make the Curie temperature larger. Our results suggest the potential applications of VTe2 in spintronics and provide a deeper understanding of the modulation mechanism.

Abstract Image

载流子浓度对高居里温度二维VTe2单层电子结构和磁热性能的影响
二维(2D)磁性过渡金属二硫族化合物在低维系统中具有独特的电子特性、铁磁性和可调谐特性。本文利用第一性原理计算和蒙特卡罗(MC)模拟研究了不同载流子浓度下VTe2单层的结构、电子和磁性能。发现,通过引入适当数量的电子,VTe2单层可以经历从半导体到半金属状态的转变,具有100%的自旋极化。磁晶各向异性能在z轴方向高达1855.62 μeV,有利于室温以上铁磁有序的维持。特别是,当掺杂少量空穴时,易磁轴可以发生面内到面外的转变。此外,掺杂能敏感地增强或减弱铁磁交换耦合强度。磁热结果表明,在没有尺寸效应的情况下,VTe2单层的居里温度为547 K,当空穴掺杂达到1.825 × 1013 cm-2(每原子0.02个空穴)时,该单层的居里温度可进一步提高到574 K。增大磁晶各向异性和磁场也会使居里温度增大。我们的结果提示了VTe2在自旋电子学中的潜在应用,并提供了对调制机制的更深层次的理解。
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
Physical Chemistry Chemical Physics
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.
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