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Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes
Zha, Xian-Hu1; Luo, Kan1; Li, Qiuwu1; Huang, Qing1; He, Jian2; Wen, Xiaodong3,4; Du, Shiyu1
Source PublicationEPL
2015-07-01
DOI10.1209/0295-5075/111/26007
Volume111Issue:2
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Multidisciplinary
WOS Research AreaPhysics
WOS KeywordTRANSITION-METAL CARBIDES ; 2-DIMENSIONAL TITANIUM CARBIDE ; HIGH VOLUMETRIC CAPACITANCE ; DIRECT-BAND-GAP ; INTERCALATION ; MONOLAYER ; FAMILY ; STABILITY ; NITRIDES ; CRYSTAL
AbstractThe two-dimensional material MXene has recently attracted interest for its excellent performance in diverse perspectives. Etched from the parental MAX phase with hydrofluoric acid, the synthesized MXene surface is normally functionalized by oxygen (-O), fluorine (-F) or hydroxyl (-OH) groups. Herein, using first-principles density functional calculations, we investigate the structural, mechanical and electronic properties of the carbide MXene M2CT2 (M=Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W; T=-O, -F, -OH). Both the M atom and the surface group T have a significant effect on the MXenes properties. Generally, oxygen functionalized MXenes present smaller lattice parameters and stronger mechanical strength compared to those functionalized by fluorine and hydroxyl groups. Sc2CO2 exhibits the smallest interlayer thickness and W2CO2 shows the strongest mechanical strength. In regard to electronic properties, five oxygen functionalized members M2CO2 (M=Sc, Ti, Zr, Hf, W), two fluorine functionalized members M2CF2 (M=Sc, Mo), and hydroxyl functionalized Sc2C(OH)(2) present semiconducting characteristics, but only Sc2C(OH)(2) exhibits a direct band gap. Copyright (C) EPLA, 2015
Language英语
WOS IDWOS:000360384200024
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146489
Collection中国科学院大连化学物理研究所
Affiliation1.Chinese Acad Sci, Div Funct Mat & Nanodevices, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Zhejiang, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Biotechnol Lab, Dalian 116023, Liaoning, Peoples R China
3.Chinese Acad Sci, State Key Lab Coal Convers, Inst Coal Chem, Taiyuan 030001, Shanxi, Peoples R China
4.Synfuels China, Beijing 100195, Peoples R China
Recommended Citation
GB/T 7714
Zha, Xian-Hu,Luo, Kan,Li, Qiuwu,et al. Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes[J]. EPL,2015,111(2).
APA Zha, Xian-Hu.,Luo, Kan.,Li, Qiuwu.,Huang, Qing.,He, Jian.,...&Du, Shiyu.(2015).Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes.EPL,111(2).
MLA Zha, Xian-Hu,et al."Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes".EPL 111.2(2015).
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