搜索

x
中国物理学会期刊

过渡金属原子X (X = Mn, Tc, Re) 掺杂二维WS2第一性原理研究

CSTR: 32037.14.aps.71.20212439

First-principles study of transition metal atoms X (X = Mn, Tc, Re) doped two-dimensional WS2 materials

CSTR: 32037.14.aps.71.20212439
PDF
HTML
导出引用
  • 二维材料由于具有独特的电子结构和量子效应、丰富的可调控特性而受到凝聚态物理和材料科学的广泛关注, 其中通过过渡金属掺杂二维WS2形成的半金属铁磁性材料在自旋电子学领域中发挥着重要的作用 . 采用基于密度泛函理论的第一性原理赝势平面波方法计算了过渡金属原子X (X = Mn, Tc, Re) 掺杂二维WS2的电子结构、磁性和光学性质. 研究表明: 被过渡金属原子X掺杂的WS2体系在S-rich条件下比在W-rich条件下更稳定. 在 Mn掺杂后, 自旋向上通道中出现杂质能级, 导致WS2体系从自旋向上和自旋向下态密度完全对称的非磁性半导体转变为磁矩1.001 \textμ_\textB 的铁磁性半金属. 在Tc, Re掺杂后, 体系均转变为非磁性N型半导体. 所有掺杂体系杂质态均发生自旋劈裂现象, 且自旋劈裂程度逐渐减小. 同时发现 Mn, Tc, Re掺杂后, 表现出优异的光学性质, 它们的介电常数和折射系数与未掺杂WS2的体系相比明显增强, 吸收系数在低能量区域 (0—2.0 eV) 均出现红移现象.

     

    Spintronics is a particularly hot topic in recent years, which has aroused much attention. The spin freedom of electrons can be used to construct logic devices and memory devices. Generally, the most important spintronic properties are found in half-metal ferromagnets, which are considered as the ideal materials for building spintronic devices due to their ability to provide fully spin-polarised conduction electrons. Numerous experimental data and theoretical studies have confirmed that the intercalation, doping and adsorption of transition metal atoms can induce magnetic properties in two-dimensional WS2 material. Therefore, half-metal ferromagnets formed by doping WS2 play an important role in the field of spintronics. In this paper, we investigate the electronic structure, magnetic and optical properties of the WS2 doped with transition metal atoms X (X = Mn, Tc, Re) by the first-principles plane wave method based on density functional theory. The results show that the WS2 system doped with transition metal atoms X is more stable under S-rich condition than under W-rich condition. Especially, the WS2 system doped with Tc has a minimum value of formation energy of –1.292 eV under S-rich condition. After doping with Mn, impurity levels appear in the spin-up channels, resulting in the WS2 system changing from a non-magnetic semiconductor to half-metal ferromagnet with a magnetic moment of 1.001 \textμ_\textB . Moreover, in the Mn-doped system, the densities of states are asymmetric in the spin-up channel and the spin-down channel. After being doped with Tc and Re, the systems are transformed into non-magnetic N-type semiconductors, and the densities of states in spin-up and spin-down channels are symmetric in Tc doping system and Re doping system. Whereafter, the spin orbit splitting of the impurity states near the Fermi level EF decreases successively from Mn to Re doped WS2 systems. Compared with the undoped two-dimensional WS2, the transition metal atoms X doped WS2 systems show that all doped systems not only have a significant red shift of optical absorption edges but also enhance peak value in infrared and visible light region, implying that the transition metal atoms X doped WS2 systems have great application prospects in infrared and visible light detection. We hope that thepresent study of two-dimensional WS2 will provide useful theoretical guidance for future experiments to explore low-dimensional spintronic materials.

     

    目录

    /

    返回文章
    返回