A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes
Wang, CY; Guo, YL; Zhao, YY; Zeng, GL; Zhang, W; Ren, CL; Han, H; Huai, P
2018
发表期刊COMMUNICATIONS IN THEORETICAL PHYSICS
ISSN0253-6102
卷号69期号:3页码:336-342
文章类型期刊论文
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.
关键词1st Principles Stability Tho2
DOI10.1088/0253-6102/69/3/336
收录类别SCI
语种英语
WOS记录号WOS:000427377400017
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28905
专题中科院上海应用物理研究所2011-2018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
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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.
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