Three-dimensional graphene networks modified with acetylenic linkages for high-performance optoelectronics and Li-ion battery anode material
Three-dimensional graphene networks modified with acetylenic linkages for high-performance optoelectronics and Li-ion battery anode material
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炔键修饰的三维石墨烯网络用于高性能光电和锂离子电池负极材料
DOI：
10.1016/j.carbon.2019.08.030
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发表时间：
2019
期刊：
影响因子：
10.9
通讯作者：
Junjie He
中科院分区：
文献类型：
--
作者：
Chengyong Zhong;Wenxia Zhang;Guangqian DIng;Junjie He
寻找具有合适带隙和优良光电性能的三维半导体碳同素异形体一直是新兴的全碳光电子学研究者追求的目标。另一方面，3D碳材料也被认为是锂离子电池（LIB）中上级商业化石墨的有前途的阳极材料。在这里，使用第一性原理计算，我们提出了两个新的三维碳同素异形体通过炔键修饰的两个结构密切相关的三维碳结构-碳kagome晶格（CKL）和互穿石墨烯网络（IGN）。改性的CKL是一个真正的直接带隙半导体，并可能具有最强的光学跃迁系数之间的所有半导体碳同素异形体。合适的带隙和小的有效质量也意味着它可以成为钙钛矿太阳能电池的良好电子传输材料（ETM）。对于改性的IGN，它是一种拓扑结线半金属，并且作为LIB的阳极材料，其比容量比IGN有很大提高。我们的工作不仅为高性能光电子和锂离子阳极材料找到了两种新的具有极好物理和化学性质的3D碳相，还为创造具有多功能特性的各种碳结构提供了新的视角。(C)2019爱思唯尔有限公司版权所有.
Searching for three-dimensional (3D) semiconducting carbon allotropes with proper bandgaps and excellent optoelectronic properties is always the chasing goal for the new emerging all-carbon optoelectronics. On the other side, 3D carbon materials have also been recognized as promising anode materials superior to commercialized graphite in Li-ion batteries (LIBs). Here, using first-principles calculations, we propose two novel 3D carbon allotropes through acetylenic linkages modification of two structurally intimately correlated 3D carbon structures - carbon kagome lattice (CKL) and interpenetrated graphene network (IGN). The modified CKL is a truly direct-gap semiconductor and possibly possesses the strongest optical transition coefficient amongst of all semiconducting carbon allotropes. The suitable bandgap and small effective masses also imply it can be a good electron transport material (ETM) for perovskite solar cells. As for the modified IGN, it is a topological nodal line semimetal and shows greatly enhanced specific capacity as anode materials in LIBs comparing to that of IGN. Our work not only find two new 3D carbon phases with fabulous physical and chemical properties for high-performance optoelectronics and Li-ion anode material, we also offer a fresh view to create various carbon structures with versatile properties. (C) 2019 Elsevier Ltd. All rights reserved...