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Structures and Mechanical and Electronic Properties of the Ti2CO2 MXene Incorporated with Neighboring Elements (Sc, V, B and N)

文献类型：期刊论文

作者Huang, Qing2; Feng, Li1,2; Zha, Xian-Hu2; Luo, Kan2; He, Jian3; Liu, Yijun4; Deng, Wei1; Du, Shiyu2
刊名JOURNAL OF ELECTRONIC MATERIALS
出版日期2017-04-01
卷号46期号:4页码:2460-2466
ISSN号0361-5235
关键词Density Functional Theory Mxene Mechanical Strength Electronic Properties
DOI10.1007/s11664-017-5311-5
文献子类Article
英文摘要Ti2CO2, as the representative MXene with semiconducting characteristics and ultrahigh carrier mobility, has attracted increasing attention in material science. Herein, various Ti2CO2 alloys with Ti displaced by neighboring elements Sc and V, or C by B and N are investigated in this paper based on the first-principles density functional calculations. The structures and mechanical and electronic properties are thoroughly studied for the configurations with varying alloying atom concentrations. The choices of alloying elements play a critical role in determining the lattice parameters and layer thickness. The Sc substitutions generally increase the lattice parameter but decrease the layer thickness. In contrast, the introduction of N presents slight influence on the structural parameters. The mechanical strength shows remarkable variations by introducing the alloying elements. The maximum elastic constant c (11) is determined to be 425 GPa in (Ti0.25V0.75)(2)CO2, and the corresponding minimum value is only 104 GPa found in (Ti0.125Sc0.875)(2)CO2. With respect to the electronic properties, although B and Sc both present one less valance electron compared to their replaced elements C and Ti, it is easier to realize the p-type semiconductor in the configurations containing Sc. Both the V and N substitutions are capable of generating n-type semiconductors, but their optimal stoichiometric compositions are quite different. Among all the configurations investigated, only (Ti0.5V0.5)(2)CO2 and (Ti0.375V0.625)(2)CO2 are magnetic, with their magnetism determined to be 2.61 uB/cell and 1.52 uB/cell, respectively. Thus, the method of alloying neighboring elements provides an effective approach in manipulating the physical properties of the Ti2CO2, which might widen the possible applications of MXene materials.
WOS关键词TRANSITION-METAL CARBIDES ; 2-DIMENSIONAL TITANIUM CARBIDE ; HIGH VOLUMETRIC CAPACITANCE ; THERMAL-CONDUCTIVITY ; DOPED GRAPHENE ; PERFORMANCE ; TRANSISTORS ; ADSORPTION ; CRYSTALS ; STRENGTH
WOS研究方向Engineering ; Materials Science ; Physics
语种英语
出版者SPRINGER
WOS记录号WOS:000395454400065
源URL[http://cas-ir.dicp.ac.cn/handle/321008/169462]  
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
通讯作者Deng, Wei; Du, Shiyu
作者单位1.Shanghai Inst Technol, Sch Chem & Environm Engn, 100 Haiquan Rd, Shanghai 201418, Peoples R China
2.Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Specialty Fibers & Nucl Energy Mat, Ningbo 315201, Zhejiang, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, Dept Biotechnol, Ctr Translat Med, Dalian 116023, Liaoning, Peoples R China
4.Northeast Agr Univ, Sch Resources & Environm Sci, Harbin 150030, Peoples R China
推荐引用方式
GB/T 7714		 Huang, Qing,Feng, Li,Zha, Xian-Hu,et al. Structures and Mechanical and Electronic Properties of the Ti2CO2 MXene Incorporated with Neighboring Elements (Sc, V, B and N)[J]. JOURNAL OF ELECTRONIC MATERIALS,2017,46(4):2460-2466.
APA Huang, Qing.,Feng, Li.,Zha, Xian-Hu.,Luo, Kan.,He, Jian.,...&Du, Shiyu.(2017).Structures and Mechanical and Electronic Properties of the Ti2CO2 MXene Incorporated with Neighboring Elements (Sc, V, B and N).JOURNAL OF ELECTRONIC MATERIALS,46(4),2460-2466.
MLA Huang, Qing,et al."Structures and Mechanical and Electronic Properties of the Ti2CO2 MXene Incorporated with Neighboring Elements (Sc, V, B and N)".JOURNAL OF ELECTRONIC MATERIALS 46.4(2017):2460-2466.

入库方式： OAI收割

来源：大连化学物理研究所

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