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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.
2017-12-21
Source PublicationROYAL SOC CHEMISTRY
ISSN1463-9076
Volume19Issue:47Pages:31773-31780
AbstractCarbon 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.
description.department[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
Subject AreaChemistry, Physical ; Physics, Atomic, Molecular & Chemical
Funding OrganizationYouth 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]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/78929
Collection中国科学院金属研究所
Corresponding AuthorWang, XH (reprint author), Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
Recommended Citation
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.
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