Carbon vacancies in Ti2CT2 MXenes: defects or a new opportunity?

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	Carbon vacancies in Ti2CT2 MXenes: defects or a new opportunity?
	Hu, Tao; Yang, Jinxing; Wang, Xiaohui; Wang, XH (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
刊名	ROYAL SOC CHEMISTRY
	2017-12-21
卷号	19 期号:47 页码:31773-31780
ISSN号	1463-9076
英文摘要	Carbon vacancies are commonly present in two-dimensional (2D) MXenes that hold promise in a variety of applications whereas their behavior remains unknown. Here we report on the influence of carbon vacancies on the structural stability, electronic properties and stiffness of MXenes by taking Ti2CT2 (T = O, F, and OH) as an example. According to the first-principles calculations, the formation energies of carbon vacancies in MXenes are lower than those in other typical 2D materials including graphene and MoS2, in combination with high migration energies. These two features mean that carbon-vacant MXenes are thermodynamically and dynamically stable as further evidenced by the absence of structural reconstruction both in the ground state and at ambient temperature. Interestingly, carbon vacancies that are usually considered as defects substantially offer a new opportunity on at least two aspects: enhanced electronic conduction and reduced stiffness corresponding to improved flexibility. The localized states in the vicinity of the Fermi level introduced by carbon vacancies account for the prominent metallic characteristics in carbon-vacant Ti2CT2 MXenes.; Carbon vacancies are commonly present in two-dimensional (2D) MXenes that hold promise in a variety of applications whereas their behavior remains unknown. Here we report on the influence of carbon vacancies on the structural stability, electronic properties and stiffness of MXenes by taking Ti2CT2 (T = O, F, and OH) as an example. According to the first-principles calculations, the formation energies of carbon vacancies in MXenes are lower than those in other typical 2D materials including graphene and MoS2, in combination with high migration energies. These two features mean that carbon-vacant MXenes are thermodynamically and dynamically stable as further evidenced by the absence of structural reconstruction both in the ground state and at ambient temperature. Interestingly, carbon vacancies that are usually considered as defects substantially offer a new opportunity on at least two aspects: enhanced electronic conduction and reduced stiffness corresponding to improved flexibility. The localized states in the vicinity of the Fermi level introduced by carbon vacancies account for the prominent metallic characteristics in carbon-vacant Ti2CT2 MXenes.
学科主题	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
语种	英语
资助机构	Youth Innovation Promotion Association, Chinese Academy of Sciences (CAS) [2011152]; Shenyang National Laboratory for Materials Science, Institute of Metal Research, CAS [2017RP06]; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase) [U1501501]
公开日期	2018-01-10
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/78929]
专题	金属研究所_中国科学院金属研究所
通讯作者	Wang, XH (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
推荐引用方式 GB/T 7714	Hu, Tao,Yang, Jinxing,Wang, Xiaohui,et al. Carbon vacancies in Ti2CT2 MXenes: defects or a new opportunity?[J]. ROYAL SOC CHEMISTRY,2017,19(47):31773-31780.
APA	Hu, Tao,Yang, Jinxing,Wang, Xiaohui,&Wang, XH .(2017).Carbon vacancies in Ti2CT2 MXenes: defects or a new opportunity?.ROYAL SOC CHEMISTRY,19(47),31773-31780.
MLA	Hu, Tao,et al."Carbon vacancies in Ti2CT2 MXenes: defects or a new opportunity?".ROYAL SOC CHEMISTRY 19.47(2017):31773-31780.