Magnetic and optical properties of (Fe, Mn) co-doped SnSe2 monolayer: A first-principles study

被引：9

作者：

Lin, Long ^{[1
,2
]}

Pang, Donglin ^{[1
]}

Shi, Pei ^{[1
]}

Zhu, Linghao ^{[1
]}

Han, Linhao ^{[1
]}

Hu, Chencheng ^{[1
]}

Tao, Hualong ^{[3
]}

Zhang, Zhanying ^{[1
]}

机构：

[1] Henan Polytech Univ, Sch Mat Sci & Engn, Henan Key Lab Mat Deep Earth Engn, Jiaozuo 454000, Henan, Peoples R China

[2] Henan Polytech Univ, Sch Math & Informat, Jiaozuo 454003, Henan, Peoples R China

[3] Dalian Jiaotong Univ, Sch Mat Sci & Engn, Liaoning Key Mat Lab Railway, Dalian 116028, Liaoning, Peoples R China

来源：

OPTICS AND LASER TECHNOLOGY | 2022年 / 152卷

关键词：

First principles; Strain; Magnetic property; Optical property; SnSe2; HALF-METALS; SEMICONDUCTOR; FERROMAGNETISM; LATTICE;

D O I：

10.1016/j.optlastec.2022.108104

中图分类号：

O43 [光学];

学科分类号：

070207 ; 0803 ;

摘要：

The magnetic and optical properties for double impurities (Fe, Mn) doped SnSe2 are investigated by first principles calculations. We calculate that the magnetic moments of Fe and Mn for Fe and Mn mono-doped SnSe2 are 3.98 mu B and 4.97 mu B, respectively. In the GGA + U method, the ferromagnetism of the (Fe, Mn) co-doped SnSe2 system prefers the most stable state, which is resulted from the hybridization between Fe:3d, Mn:3d and Se:4p states. In addition, we apply strain to research the magnetism for the (Fe, Mn) co-doped SnSe2 system in the GGA + U method. We find that the structure of molecule are changed by strain and the ferromagnetism of (Fe, Mn) co doped SnSe2 is also significantly improved. The introduction of transition metal (TM = Fe, Mn) can effectively improve electric conductivity. And the adsorption strength of TM doped SnSe2 is also outstanding enhanced. The deficiency of ultra violet absorption in the doped system is compensated under strain. These results indicate the (Fe, Mn) co-doped SnSe2 will be a perfect candidate for spintronic devices applications.

引用

页数：9

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