First Principles Prediction of the Magnetic Properties of Fe-X6 (X = S, C, N, O, F) Doped Monolayer MoS2

被引：81

作者：

Feng, Nan ^{[1
]}

Mi, Wenbo ^{[1
]}

Cheng, Yingchun ^{[2
]}

Guo, Zaibing ^{[3
]}

Schwingenschloegl, Udo ^{[2
]}

Bai, Haili ^{[1
]}

机构：

[1] Tianjin Univ, Fac Sci, Inst Adv Mat Phys, Tianjin Key Lab Low Dimens Mat Phys & Preparat T, Tianjin 300072, Peoples R China

[2] KAUST, PSE Div, Thuwal 239556900, Saudi Arabia

[3] KAUST, Core Labs, Thuwal 239556900, Saudi Arabia

来源：

SCIENTIFIC REPORTS | 2014年 / 4卷

关键词：

D O I：

10.1038/srep03987

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

Using first-principles calculations, we have investigated the electronic structure and magnetic properties of Fe-X-6 clusters (X = S, C, N, O, and F) incorporated in 4 x 4 monolayer MoS2, where a Mo atom is substituted by Fe and its nearest S atoms are substituted by C, N, O, and F. Single Fe and Fe- F-6 substituions make the system display half-metallic properties, Fe-C-6 and Fe-N-6 substitutions lead to a spin gapless semiconducting behavior, and Fe-O-6 doped monolayer MoS2 is semiconducting. Magnetic moments of 1.93, 1.45, 3.18, 2.08, and 2.21 mu B are obtained forX = S, C, N, O, and F, respectively. The different electronic and magnetic characters originate from hybridization between the X and Fe/Mo atoms. Our results suggest that cluster doping can be an efficient strategy for exploring two-dimensional diluted magnetic semiconductors.

引用

页数：5

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