Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes
文献类型：期刊论文
| 作者 | Zha, Xian-Hu1; Luo, Kan1; Li, Qiuwu1; Huang, Qing1; He, Jian2; Wen, Xiaodong3,4; Du, Shiyu1 |
| 刊名 | epl
 |
| 出版日期 | 2015-07-01 |
| 卷号 | 111期号:2 |
| 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 |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000360384200024 |
| 公开日期 | 2016-05-09 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/146489]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：大连化学物理研究所
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