Stability, bonding and electronic structures of halogenated MoS2 monolayer: A first-principles study
文献类型：期刊论文
| 作者 | Cao, Gengyu2; Huang, Min2; Li, Hongxing1,2 |
| 刊名 | PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
 |
| 出版日期 | 2017-07-01 |
| 卷号 | 91页码:8-14 |
| 关键词 | Halogenated Mos2 First-principles Calculations Electronic Structure Semifluorinated Mos2 |
| DOI | 10.1016/j.physe.2017.04.005 |
| 文献子类 | Article |
| 英文摘要 | Surface decoration is a convenient and effective way to tune the properties of two dimensional (2D) materials. Here we performed a first-principles study of the functionalization of MoS2 monolayer by halogen atoms (F, Cl, Br and I). The adsorption of halogen monomer, halogen dimer on MoS2 monolayer, and the halogenation of one side of MoS2 were studied. Halogen monomers can adsorb stably on MoS2 inducing impurity states and magnetic moment of 1.0 mu(B) per supercell. Long range antiferromagnetic (AFM) couplings are found between halogen adatoms. Semihalogenated Cl- and Br-MoS2 can be in nonbonding or bonding state, with the nonbonding state being more energetic favorable. Semihalogenated I-MoS2 can only be in nonbonding state. Semifluorinated F-MoS2 can stabilize in bonding state with a titled configuration and large binding energy. MoS2 monolayer is transferred from a semiconductor to metal upon semifluorination. |
| WOS关键词 | SINGLE-LAYER MOS2 ; ADSORPTION ; GRAPHENE ; CHLORINATION ; NANOSHEETS ; DENSITY ; POINTS |
| WOS研究方向 | Science & Technology - Other Topics ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000403118500002 |
| 资助机构 | National Natural Science Foundation of China(11404374) ; National Natural Science Foundation of China(11404374) ; NSFC ; NSFC ; National Natural Science Foundation of China(11404374) ; National Natural Science Foundation of China(11404374) ; NSFC ; NSFC |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/11492]  |
| 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.Univ Chinese Acad Sci, Beijing 10004, Peoples R China 2.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China |
| 推荐引用方式 GB/T 7714 | Cao, Gengyu,Huang, Min,Li, Hongxing. Stability, bonding and electronic structures of halogenated MoS2 monolayer: A first-principles study[J]. PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,2017,91:8-14. |
| APA | Cao, Gengyu,Huang, Min,&Li, Hongxing.(2017).Stability, bonding and electronic structures of halogenated MoS2 monolayer: A first-principles study.PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES,91,8-14. |
| MLA | Cao, Gengyu,et al."Stability, bonding and electronic structures of halogenated MoS2 monolayer: A first-principles study".PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 91(2017):8-14. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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