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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
Source PublicationCOMMUNICATIONS IN THEORETICAL PHYSICS
ISSN0253-6102
Volume69Issue:3Pages:336-342
Subtype期刊论文
AbstractWithin 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.
Keyword1st Principles Stability Tho2
DOI10.1088/0253-6102/69/3/336
Indexed BySCI
Language英语
WOS IDWOS:000427377400017
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/28905
Collection中科院上海应用物理研究所2011-2018年
Affiliation1.Wang, CY
2.Guo, YL
3.Zhao, YY
4.Zeng, GL
5.Zhang, W
6.Ren, CL
7.Han, H
8.Huai, P
Recommended Citation
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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