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

doi:10.1039/c7cp06593k

IMR OpenIR

	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.
通讯作者	Wang, Xiaohui(wang@imr.ac.cn)
	2017-12-21
发表期刊	ROYAL SOC CHEMISTRY
ISSN	1463-9076
卷号	19 期号:47 页码:31773-31780
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.
部门归属	[hu, tao ; yang, jinxing ; wang, xiaohui] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, liaoning, peoples r china ; [hu, tao] univ chinese acad sci, beijing 100049, peoples r china ; [yang, jinxing] univ sci & technol china, sch mat sci & engn, shenyang 110016, liaoning, peoples r china
学科领域	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
资助者	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]
DOI	10.1039/c7cp06593k
收录类别	SCI
语种	英语
资助项目	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]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS记录号	WOS:000417295800027
出版者	ROYAL SOC CHEMISTRY
引用统计	被引频次：68[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/78929
专题	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.