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First-principles study of B, C, N and F doped graphene-like MgO monolayer

文献类型：期刊论文

作者Wu, Ping1,2; Huang, Min2; Cheng, Wenjing1; Tang, Fuling3
刊名PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
出版日期2016-07-01
卷号81页码:7-13
关键词Doping of 2p elements Graphene-like MgO monolayer Density functional theory (DFT) Two-dimensional diluted magnetic semiconductors (2D DMSs)
英文摘要Based on the first-principles calculations, we have investigated the stable geometries, electronic and magnetic properties of the graphene-like MgO monolayer with O atom substituted by B, C, N, and F atoms. The formation energy decreases in the order of B > C > N > F, which may be influenced by the different electronegativities. The band gaps of p-type doped MgO monolayers are tunable due to the emergence of impurity states within the band gap, while F-doped MgO monolayer realizes the transition from semiconductor to metal. The results show that p-type doped MgO monolayer exhibit magnetic behaviors due to polarizations of dopants and surrounding Mg or O atoms near the dopants, while no magnetism is observed in the case of F doped MgO monolayer. These results are potentially useful for spintronic applications and the development of magnetic nanostructures. (C) 2016 Elsevier B.V. All rights reserved.
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Nanoscience & Nanotechnology ; Physics, Condensed Matter
研究领域[WOS]Science & Technology - Other Topics ; Physics
关键词[WOS]MAGNETIC SEMICONDUCTORS ; FERROMAGNETISM ; TRANSITION ; CRYSTALS ; NITROGEN ; BORON
收录类别SCI
语种英语
WOS记录号WOS:000377228700002
源URL[http://ir.wipm.ac.cn/handle/112942/9383]  
专题武汉物理与数学研究所_原子分子光物理研究部
作者单位1.Shangqiu Normal Univ, Sch Phys & Elect Informat, Shangqiu 476000, Peoples R China
2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China
3.Lanzhou Univ Technol, Dept Mat Sci & Engn, State Key Lab Gansu Adv Nonferrous Met Mat, Lanzhou 730050, Peoples R China
推荐引用方式
GB/T 7714		 Wu, Ping,Huang, Min,Cheng, Wenjing,et al. First-principles study of B, C, N and F doped graphene-like MgO monolayer[J]. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,2016,81:7-13.
APA Wu, Ping,Huang, Min,Cheng, Wenjing,&Tang, Fuling.(2016).First-principles study of B, C, N and F doped graphene-like MgO monolayer.PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,81,7-13.
MLA Wu, Ping,et al."First-principles study of B, C, N and F doped graphene-like MgO monolayer".PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 81(2016):7-13.

入库方式： OAI收割

来源：武汉物理与数学研究所

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