Electronic structure and mechanical properties of layered compound YB2C2: A promising precursor for making two dimensional (2D) B2C2 nets

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	Electronic structure and mechanical properties of layered compound YB2C2: A promising precursor for making two dimensional (2D) B2C2 nets
	Zhou, Yanchun; Xiang, Huimin; Wang, Xiaohui; Sun, Wei; Dai, Fu-Zhi; Feng, Zhihai; Zhou, YC (reprint author), Aerosp Res Inst Mat & Proc Technol, Sci & Technol Adv Funct Composite Lab, Beijing 100076, Peoples R China.
	2017-09-01
发表期刊	JOURNAL MATER SCI TECHNOL
ISSN	1005-0302
卷号	33 期号:9 页码:1044-1054
摘要	Layered compounds play pivotal roles as precursors for producing 2D materials through mechanical exfoliation (micro-mechanical cleavage) or chemical approaches. Therefore, searching for layered compounds with sharp anisotropic chemical bonding and properties becomes emergent. In this work, the stability, electronic structure, elastic properties, and lattice dynamics of YB2C2 were investigated. Strong anisotropy in elastic properties is revealed, i.e., high Young's modulus in a-b plane but low Young's modulus in c direction. The maximum to minimum Young's modulus ratio is 2.41 and 2.45 for YB2C2 with P4(2)/mmc and P4/mbm symmetry, respectively. The most likely systems for shear sliding or micro-delaminating are (001)[100] and (001)[010]. The anisotropic elastic properties are underpinned by the anisotropic chemical bonding, i.e., strong bonding within the B2C2 nets and weak bonding between Y atom layers and B2C2 nets. YB2C2 is electrically conductive and the contributions to the electrical conductivity are from delocalized Y 4de(g) as well as B 2p(z) and C 2p(z) electrons. The layered crystal structure, sharp anisotropic mechanical properties, and metallic conductivity endorse YB2C2 promising as a precursor for new 2D B2C2 nets. (C) 2017 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.; Layered compounds play pivotal roles as precursors for producing 2D materials through mechanical exfoliation (micro-mechanical cleavage) or chemical approaches. Therefore, searching for layered compounds with sharp anisotropic chemical bonding and properties becomes emergent. In this work, the stability, electronic structure, elastic properties, and lattice dynamics of YB2C2 were investigated. Strong anisotropy in elastic properties is revealed, i.e., high Young's modulus in a-b plane but low Young's modulus in c direction. The maximum to minimum Young's modulus ratio is 2.41 and 2.45 for YB2C2 with P4(2)/mmc and P4/mbm symmetry, respectively. The most likely systems for shear sliding or micro-delaminating are (001)[100] and (001)[010]. The anisotropic elastic properties are underpinned by the anisotropic chemical bonding, i.e., strong bonding within the B2C2 nets and weak bonding between Y atom layers and B2C2 nets. YB2C2 is electrically conductive and the contributions to the electrical conductivity are from delocalized Y 4de(g) as well as B 2p(z) and C 2p(z) electrons. The layered crystal structure, sharp anisotropic mechanical properties, and metallic conductivity endorse YB2C2 promising as a precursor for new 2D B2C2 nets. (C) 2017 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.
部门归属	[zhou, yanchun ; xiang, huimin ; sun, wei ; dai, fu-zhi ; feng, zhihai] aerosp res inst mat & proc technol, sci & technol adv funct composite lab, beijing 100076, peoples r china ; [wang, xiaohui] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, liaoning, peoples r china
关键词	Yb2c2 Layered Compounds Electronic Structure Mechanical Properties 2d Graphite Like Materials
学科领域	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
资助者	National Science Foundation of China [U1435206, 51672064]; Beijing Municipal Science & Technology Commission [Z151100003315012, D161100002416001]
收录类别	SCI
语种	英语
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/79121
专题	中国科学院金属研究所
通讯作者	Zhou, YC (reprint author), Aerosp Res Inst Mat & Proc Technol, Sci & Technol Adv Funct Composite Lab, Beijing 100076, Peoples R China.
推荐引用方式 GB/T 7714	Zhou, Yanchun,Xiang, Huimin,Wang, Xiaohui,et al. Electronic structure and mechanical properties of layered compound YB2C2: A promising precursor for making two dimensional (2D) B2C2 nets[J]. JOURNAL MATER SCI TECHNOL,2017,33(9):1044-1054.
APA	Zhou, Yanchun.,Xiang, Huimin.,Wang, Xiaohui.,Sun, Wei.,Dai, Fu-Zhi.,...&Zhou, YC .(2017).Electronic structure and mechanical properties of layered compound YB2C2: A promising precursor for making two dimensional (2D) B2C2 nets.JOURNAL MATER SCI TECHNOL,33(9),1044-1054.
MLA	Zhou, Yanchun,et al."Electronic structure and mechanical properties of layered compound YB2C2: A promising precursor for making two dimensional (2D) B2C2 nets".JOURNAL MATER SCI TECHNOL 33.9(2017):1044-1054.