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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
刊名EPL
2015-07-01
DOI10.1209/0295-5075/111/26007
111期:2
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Multidisciplinary
研究领域[WOS]Physics
关键词[WOS]TRANSITION-METAL CARBIDES ; 2-DIMENSIONAL TITANIUM CARBIDE ; HIGH VOLUMETRIC CAPACITANCE ; DIRECT-BAND-GAP ; INTERCALATION ; MONOLAYER ; FAMILY ; STABILITY ; NITRIDES ; CRYSTAL
英文摘要The 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
语种英语
WOS记录号WOS:000360384200024
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/146489
专题中国科学院大连化学物理研究所
作者单位1.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
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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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