Three dimensional graphdiyne polymers with tunable band gaps
Three dimensional graphdiyne polymers with tunable band gaps
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DOI：
10.1016/j.carbon.2015.05.027
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发表时间：
2015-09
期刊：
影响因子：
10.9
通讯作者：
Meng Hu;Yilong Pan;Kun Luo;Julong He;D. Yu;Bo Xu
中科院分区：
文献类型：
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作者：
Meng Hu;Yilong Pan;Kun Luo;Julong He;D. Yu;Bo Xu
用第一性原理计算方法预测了四种三维石墨二炔聚合物，即Tri-C18，Hex-C36，Tri-C54和Orth-C72。这些碳同素异形体由相互连接的sp3杂化碳柱和sp2杂化石墨烯类纳米带构成。石墨二炔聚合物在能量上比C60和石墨二炔更稳定，并且从AA-石墨二炔到石墨-金刚石转变的相变能垒比从石墨-金刚石转变的相变能垒低。除了半金属的Tri-C18，这些聚合物显示出1.55-1.74 eV的窄的直接（或准直接）带隙。这些聚合物继承了石墨烯片的多孔结构和高的面内杨氏模量。同时，极大地提高了杨氏模量.在这些体系中，石墨片沿垂直于石墨片的方向具有沿着1 TPa的高硬度。
Four three-dimensional graphdiyne polymers, namely Tri-C18, Hex-C36, Tri-C54, and Orth-C72, are predicted with first principles calculations. These carbon allotropes are constituted with interlinkedsp3-hybridized carbon pillars andsp2-hybridized graphene-like nanoribbons. Graphdiyne polymers are energetically more stable than C60and graphdiyne, and show lower phase transition energy barriers from AA-graphdiyne than that of graphite–diamond transition. Except for the semimetallic Tri-C18, these polymers show narrow direct (or quasi-direct) band gap of 1.55–1.74 eV. The porous structure and the high in-plane Young’s modulus of graphdiyne sheet are inherited by these polymers. Meanwhile, a greatly enhanced Young’s modulus as high asca. 1 TPa along the direction perpendicular to graphdiyne sheet and high hardness are developed in these systems.