Electronic structure and mechanical properties of layered compound YB2C2:A promising precursor for making two dimensional（2D） B2C2 nets
来源期刊：JOURNAL OF MATERIALS SCIENCE TECHNOLOG2017年第9期
论文作者：Yanchun Zhou Huimin Xiang Xiaohui Wang Wei Sun Fu-Zhi Dai Zhihai Feng
文章页码：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 P42/mmc and P4/mbm symmetry, respectively. The most likely systems for shear sliding or microdelaminating 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 4deg as well as B 2pz and pzelectrons. The layered crystal structure, sharp anisotropic mechanical properties, and metallic conductivity endorse YB2C2 promising as a precursor for new 2D B2C2 nets.
Yanchun Zhou1，Huimin Xiang1，Xiaohui Wang2，Wei Sun1，Fu-Zhi Dai1，Zhihai Feng1
1. Science and Technology of Advanced Functional Composite Laboratory,Aerospace Research Institute of Materials & Processing Technology2. Shenyang National Laboratory for Materials Science,Institute of Metal Research,Chinese Academy of Sciences
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 P42/mmc and P4/mbm symmetry, respectively. The most likely systems for shear sliding or microdelaminating 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 4deg as well as B 2pz and pzelectrons. The layered crystal structure, sharp anisotropic mechanical properties, and metallic conductivity endorse YB2C2 promising as a precursor for new 2D B2C2 nets.
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