基于第一性原理的铁/铬掺杂单层MoS2电磁特性研究

doi:10.16180/j.cnki.issn1007-7820.2019.10.007

电子科技 ›› 2019, Vol. 32 ›› Issue (10): 34-38.doi: 10.16180/j.cnki.issn1007-7820.2019.10.007

基于第一性原理的铁/铬掺杂单层MoS₂电磁特性研究

卿晓梅,镇思琦

南通理工学院基础教学学院,江苏南通 226002

收稿日期:2018-03-18 出版日期:2019-10-15 发布日期:2019-10-29
作者简介:卿晓梅(1983-),女,实验师。研究方向:新型二维材料理论。|镇思琦(1992-),女,助教。研究方向:新型二维材料的理论。
基金资助:
国家自然科学基金(11447229)

Study on Electromagnetic Properties of Fe/Cr Doped Monolayer MoS₂ Based on First Principle

QING Xiaomei,ZHEN Siqi

School of Basic Teaching,Nantong Institute of Technology,Nantong 226002,China

Received:2018-03-18 Online:2019-10-15 Published:2019-10-29
Supported by:
National Natural Science Foundation of China(11447229)

摘要/Abstract

摘要：

文中利用第一原理计算,发现Cr/Feδ型掺杂是一种调节单层MoS₂的电磁特性的有效方法。区别于铁磁半金属,Feδ型掺杂MoS₂、Cr和Fe交替δ型共掺杂MoS₂呈现半金属亚铁磁性。Cr和Fe的3d轨道与其最近邻S的p态强耦合,其之间的虚拟跃迁遵循GKA规则。因此,Cr和Fe之间的反铁磁超交换相互作用产生了系统的亚铁磁性质。结果表明,单层MoS₂中的三维δ型掺杂提供了一种产生一维自旋极化传输通道的有效途径。

关键词: 第一性原理, 单层MoS2, 电磁学, 半金属亚铁磁性, 虚拟跃迁, 自旋极化

Abstract:

In this paper, the first-principle calculation shows that Cr/Fe δ-type doping was an effective method to adjust the electromagnetic properties of single MoS₂ layer. Different from ferromagnetic semi-metallicFe δ-type MoS₂, Cr and Fe alternately co-doped MoS₂ exhibited semi-ferromagnetism. The 3d orbits of Cr and Fe are strongly coupled with the p state of their nearest neighbor S. The virtual hopping between them followed the GKA rule. Therefore, the antiferromagnetic superexchanged interaction between Cr and Fe results in the ferromagnetic properties of the system. The results showed that three-dimensional doping in monolayer MoS₂ provided an effective way to generate one-dimensional spin-polarized transmission channels.

Key words: first principle, monolayer MoS₂, electromagnetics, semimetallic ferromagnetism, virtual hopping, spin polarization

中图分类号:

TN304.9

卿晓梅,镇思琦. 基于第一性原理的铁/铬掺杂单层MoS₂电磁特性研究[J]. 电子科技, 2019, 32(10): 34-38.

QING Xiaomei,ZHEN Siqi. Study on Electromagnetic Properties of Fe/Cr Doped Monolayer MoS₂ Based on First Principle[J]. Electronic Science and Technology, 2019, 32(10): 34-38.

图/表 7

图1

图2

图3

图4

图5

图6

图7

参考文献 11

[1]	马丽娜, 倪敏, 郑源明 , 等. 用巨磁电阻位移传感器测量磁致伸缩系数研究[J]. 实验技术与管理, 2015,32(6):61-63.
	Ma Lina, Ni Mi, Zheng Yuanming , et al. Research on measurement of magnetostrictive coefficient with GMR displacement sensors[J]. Experimental Technology and Management, 2015,32(6):61-63.
[2]	赵巍胜, 黄阳棋, 张学莹 , 等. 斯格明子电子学的研究进展[J]. 物理学报, 2018,67(13):87-110.
	Zhao Weisheng, Huang Yangqi, Zhang Xueying , et al. Overview and advances in skyrmionics[J]. Acta Physica Sinica, 2018,67(13):87-110.
[3]	王爱珠 . 低维材料中的拓扑电子态以及电子自旋极化的理论研究[D]. 济南:山东大学, 2016.
	Wang Aizhu . Theoretical study of topological electronic states and electron spin polarization in low-dimensional materials[D]. Jinan:Shandong University, 2016.
[4]	高潭华 . 外来原子替代碳的氟化石墨烯的磁性和电子性质[J]. 物理学报, 2014,63(4):228-233.
	Gao Tanhua . Magnetic and electronic properties of fluorinated graphene substituted by exogenous atoms for carbon[J]. Journal of Physics, 2014,63(4):228-233.
[5]	Grzybowska D, Harań G . Superconducting instability of a non-centrosymmetric system[J]. European Physical Journal B, 2017,90(3):47-49.
[6]	Yu Xiaoqin, Zhu Zhengang, Su Gang , et al. Thermally driven pure spin and valley currents via the anomalous nernst effect in monolayer Group-VI dichalcogenides[J]. Physical Review Letters, 2016,115(24):246601-246613.
[7]	Zhu Y, Xiao L, Qin J , et al. Strain tunable magnetic properties of 3d transition-metal ion doped monolayer MoS₂:A first-principles study[J]. Aip Advances, 2018(5):917-925.
[8]	Li D, Niu Yuan, Zhao Hongmin , et al. Electronic and magnetic properties of 3d-metal trioxides superhalogen cluster-doped monolayer MoS₂:A first-principles study[J]. Physics Letters A, 2014,378(22):1651-1656.
[9]	Li H, Huang M, Cao G . Markedly different adsorption behaviors of gas molecules on defective monolayer MoS₂:a first-principles study[J]. Physical Chemistry Chemical Physics, 2016,18(22):15110-15117.
[10]	Fang Q, Zhao X, Huang Y , et al. Structural stability and magnetic-exchange coupling in Mn-doped monolayer/bilayer MoS₂[J]. Physical Chemistry Chemical Physics Pccp, 2017,20(1):553-557.
[11]	Chanana A . Theoretical insights to niobium-doped monolayer MoS₂-gold contact[J]. IEEE Transactions on Electron Devices, 2015,62(7):2346-2351.

基于第一性原理的铁/铬掺杂单层MoS₂电磁特性研究

Study on Electromagnetic Properties of Fe/Cr Doped Monolayer MoS₂ Based on First Principle

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

图/表 7

参考文献 11

相关文章 5

Metrics

本文评价

推荐阅读 10

[1]	吴春香,仲崇贵. 二维铁电材料的第一性原理研究进展[J]. 电子科技, 2021, 34(10): 81-86.
[2]	王岩,杨平. 稀土元素(Sm,Tm)掺杂ZnO的电学与光学性质[J]. 电子科技, 2019, 32(2): 20-24.
[3]	臧道俊,李运祥,徐帅,王岩. 基于密度泛函理论的单层MoS₂纳米材料气敏性能研究[J]. 电子科技, 2019, 32(1): 5-10.
[4]	范结义, 高成. 商用电磁仿真软件的现状与发展[J]. , 2011, 24(1): 121-.
[5]	王文闯, 张显, 曾庆丰, 李辉. Y2O3介电和振动性质的第一性原理研究[J]. , 2010, 23(7): 44-48.