| 题名 | Mo-edge reconstructions in MoSe2 and MoS2: Reexamination of the mechanism |
| 作者 | |
| 通讯作者 | Huang, Li |
| 发表日期 | 2021-09-07
|
| DOI | |
| 发表期刊 | |
| ISSN | 2469-9950
|
| EISSN | 2469-9969
|
| 卷号 | 104期号:11 |
| 摘要 | For zigzag nanoribbons of transition metal dichalcogenides (TMDCs), experiments show a band gap with different gap size at the Mo edges, while theoretical models often predict metallic edges. Such an inconsistency could be attributed to the inadequate understanding of the possible mechanisms of edge reconstructions. Here, we revisit the mechanisms of different edge reconstructions along the Mo edge of MoX2 (X = Se, S) zigzag nanoribbons by first-principles calculations. We demonstrate that the valency of 1/3 edge Mo increases to 5+ with X adatom reconstruction, or all edge Mo decreases to 3+ with a Mo trimer reconstruction. Based on these Mo valence reconstructions, thermodynamically stable reconstructions are proposed for the Mo edge in 6x and 4x periodicities, which are comparable with the recent experimental observation of a small energy gap (of 0.36 eV) at the Mo edge of zigzag MoSe2 nanoribbons. The edge Mo valency reconstruction leads to quasione-dimensional Peierls distortion and charge- and spin-density waves at the edge. These findings should be applicable to other TMDCs. |
| 相关链接 | [来源记录] |
| 收录类别 | |
| 语种 | 英语
|
| 学校署名 | 通讯
|
| 资助项目 | Natural Science Foundation of Hebei Province of China[A2021201001]
; Advanced Talents Incubation Program of the Hebei University[521000981390]
|
| WOS研究方向 | Materials Science
; Physics
|
| WOS类目 | Materials Science, Multidisciplinary
; Physics, Applied
; Physics, Condensed Matter
|
| WOS记录号 | WOS:000693419700011
|
| 出版者 | |
| ESI学科分类 | PHYSICS
|
| 来源库 | Web of Science
|
| 引用统计 |
被引频次[WOS]：6
|
| 成果类型 | 期刊论文 |
| 条目标识符 | http://sustech.caswiz.com/handle/2SGJ60CL/245877 |
| 专题 | 理学院_物理系 |
| 作者单位 | 1.Hebei Univ, Coll Phys Sci & Technol, Inst Life Sci & Green Dev, Key Lab Opt Elect Informat & Mat Hebei Prov, Baoding 071002, Peoples R China 2.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China 3.Harbin Inst Technol, Harbin 150080, Peoples R China |
| 第一作者单位 | 物理系 |
| 通讯作者单位 | 物理系 |
| 推荐引用方式 GB/T 7714 |
Ren, Yinti,Hu, Yijian,Hu, Liang,et al. Mo-edge reconstructions in MoSe2 and MoS2: Reexamination of the mechanism[J]. PHYSICAL REVIEW B,2021,104(11).
|
| APA |
Ren, Yinti,Hu, Yijian,Hu, Liang,Chen, Yuantao,Huang, Li,&Shi, Xingqiang.(2021).Mo-edge reconstructions in MoSe2 and MoS2: Reexamination of the mechanism.PHYSICAL REVIEW B,104(11).
|
| MLA |
Ren, Yinti,et al."Mo-edge reconstructions in MoSe2 and MoS2: Reexamination of the mechanism".PHYSICAL REVIEW B 104.11(2021).
|
| 条目包含的文件 | 条目无相关文件。 | |||||
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