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

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Abstract

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)2CO2, and the corresponding minimum value is only 104 GPa found in (Ti0.125Sc0.875)2CO2. 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)2CO2 and (Ti0.375V0.625)2CO2 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.

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Acknowledgements

The authors acknowledge the support of the National Key Research and Development Program of China (No. 2016YFB0700100), the National Natural Science of Foundations of China (Grant Nos. 11604346, 51502309, 21671195 and 91226202), the Ningbo Municipal Natural Science Foundation (No. 2016A610272), ITaP at Purdue University for computing resources and the Key Technology of Nuclear Energy, 2014, CAS Interdisciplinary Innovation Team.

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    Authors and Affiliations

    1. School of Chemical and Environmental Engineering, Shanghai Institute of Technology, 100 Haiquan Road, Shanghai, 201418, People’s Republic of China

      Li Feng & Wei Deng

    2. Engineering Laboratory of Specialty Fibers and Nuclear Energy Materials, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, 315201, Zhejiang, People’s Republic of China

      Li Feng, Xian-Hu Zha, Kan Luo, Qing Huang & Shiyu Du

    3. Center for Translational Medicine, Department of Biotechnology, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian, 116023, Liaoning, People’s Republic of China

      Jian He

    4. School of Resources and Environmental Sciences, Northeast Agricultural University, Harbin, 150030, People’s Republic of China

      Yijun Liu

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    Li Feng and Xian-Hu Zha have contributed equally to this work.

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    Feng, L., Zha, XH., Luo, K. et al. Structures and Mechanical and Electronic Properties of the Ti2CO2 MXene Incorporated with Neighboring Elements (Sc, V, B and N). J. Electron. Mater. 46, 2460–2466 (2017). https://doi.org/10.1007/s11664-017-5311-5

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