A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes
文献类型：期刊论文
| 作者 | Wang, CY; Guo, YL; Zhao, YY; Zeng, GL; Zhang, W; Ren, CL; Han, H; Huai, P |
| 刊名 | COMMUNICATIONS IN THEORETICAL PHYSICS
 |
| 出版日期 | 2018 |
| 卷号 | 69期号:3页码:336-342 |
| 关键词 | 1st Principles Stability Tho2 |
| ISSN号 | 0253-6102 |
| DOI | 10.1088/0253-6102/69/3/336 |
| 文献子类 | 期刊论文 |
| 英文摘要 | Within the framework of density functional theory calculations, the structural, vibrational, and electronic properties of ZrnCn-1 (n = 2, 3, and 4) and their functionalized MXenes have been investigated. We find that the most stable configurations for Zr-C MXene are the ones that the terminal groups F, O, and OH locate on the common hollow site of the superficial Zr layer and its adjacent C layer. F and OH-terminated Zr3C2 and Zr4C3 have small imaginary acoustic phonon branches around F point while the others have no negative phonon modes. The pristine MXenes (Zr2C, Zr3C2 and Zr4C3) are all metallic with large DOS contributed by the Zr atom at the Fermi energy. When functionalized by F, O and OH, new hybridization states appear and the DOS at the Fermi level are reduced. Moreover, we find that their metallic characteristic increases with an increase in n. For (ZrnCn-1)O-2, Zr2CO2 is a semiconductor, Zr3C2O2 is a semimetal, and Zr4C3O2 becomes a metal. |
| 语种 | 英语 |
| WOS记录号 | WOS:000427377400017 |
| 源URL | [http://ir.sinap.ac.cn/handle/331007/28905]  |
| 专题 | 上海应用物理研究所_中科院上海应用物理研究所2011-2017年 |
| 作者单位 | 1.Wang, CY 2.Guo, YL 3.Zhao, YY 4.Zeng, GL 5.Zhang, W 6.Ren, CL 7.Han, H 8.Huai, P |
| 推荐引用方式 GB/T 7714 | Wang, CY,Guo, YL,Zhao, YY,et al. A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2018,69(3):336-342. |
| APA | Wang, CY.,Guo, YL.,Zhao, YY.,Zeng, GL.,Zhang, W.,...&Huai, P.(2018).A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes.COMMUNICATIONS IN THEORETICAL PHYSICS,69(3),336-342. |
| MLA | Wang, CY,et al."A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes".COMMUNICATIONS IN THEORETICAL PHYSICS 69.3(2018):336-342. |
入库方式： OAI收割
来源：上海应用物理研究所
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