A First-Principles Study on the Vibrational and Electronic Properties of Zr-C MXenes

doi:10.1088/0253-6102/69/3/336

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	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
刊名	COMMUNICATIONS IN THEORETICAL PHYSICS
	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
内容类型	期刊论文
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.