Role of oxygen in enhancing magnetism of Fe-doped MoSi2N4 monolayer from first-principles study

被引：1

作者：

Wang, Yueqin ^{[1
]}

Cao, Huan ^{[1
]}

Chen, Fuzhang ^{[2
]}

Liu, Yin ^{[3
,4
]}

机构：

[1] Anhui Univ Sci & Technol, Sch Mech & Optoelect Phys, Huainan 232001, Anhui, Peoples R China

[2] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510641, Guangdong, Peoples R China

[3] Anhui Univ Sci & Technol, Sch Mat Sci & Engn, Huainan 232001, Anhui, Peoples R China

[4] Anhui Univ Sci & Technol, Anhui Int Joint Res Ctr Nano Carbon based Mat & En, Huainan 232001, Peoples R China

来源：

SOLID STATE COMMUNICATIONS | 2024年 / 394卷

关键词：

Electronics structure; Magnetism; First-principles calculations; SURFACES; GRAPHENE; DEVICES;

D O I：

10.1016/j.ssc.2024.115716

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

MoSi2N4 is a new type of two-dimensional layered material, which is semiconducting with novel valley-physics properties and excellent stability, suggesting its great applications in the field of valleytronics and spintronics. In present work, the spin-polarized electronic structure and magnetic properties of different doping models of MoSi2N4 are investigated based on first principles. The results show that Fe doping presents a semi-metallic band structure, inducing a total magnetic moment of 4.01 mu B. For Fe + O co-doping configuration, further introduction of the O atom increases the total magnetic moment to 5.0 mu B. The magnetic moments mainly originate from the coupling of Fe-3d and O-2p and Mo-4d and O-2p. Then, the calculations show that the stability of Fe + O + Fe codoping configuration is enhanced and exhibits antiferromagnetic order with a total magnetic moment of about 0.98 mu B. Due to the antiferromagnetic interaction, the magnetic moment is mainly derived from the hybridization of Mo-4d and O-2p states, and a transition from semi-metallic to metallic band structure is observed.

引用

页数：6

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