Nanoporous carbon foam structures with excellent electronic properties predicted by first-principles studies
Nanoporous carbon foam structures with excellent electronic properties predicted by first-principles studies
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第一性原理研究预测具有优异电子性能的纳米多孔碳泡沫结构
DOI：
10.1016/j.carbon.2017.12.102
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发表时间：
2018-04
期刊：
影响因子：
10.9
通讯作者：
Chen Ke Qiu
中科院分区：
文献类型：
--
作者：
Chen Shi Zhang;Zhou Wu Xing;Yu Ji Feng;Chen Ke Qiu
纳米多孔碳泡沫（CF）由石墨烯条和sp3杂化碳结互连形成，由于其潜在的应用而引起了极大的关注。然而，结构多样性使得很难通过实验获得准确的结构信息。通过进行第一性原理计算，我们提出了基于六翼石墨烯纳米带（SWGNR）的纳米多孔CF，并系统地研究了它们的稳定性、机械性能和电子性能。结果表明，新型CF网络具有化学、动态和机械稳定性，并且稳定性随着孔径的增加而增强。更重要的是，CF很好地继承了GNR的尺寸依赖性电子特性，并克服了GNR的不稳定性和边缘效应。优异的结构、机械和电子性能使γ-CFs成为电子和热电器件、氢和能量存储以及分子筛选应用的潜在候选者。
Nanoporous carbon foams (CFs), which are formed by the interconnection of graphene stripes and sp3hybridized carbon junctions, have attracted great attention owing to their potential applications. However, the structural diversity makes it hard to experimentally gain accurate structural information. By performing first-principles calculations, we propose nanoporous CFs, which are based on the sixfold-wing graphene nanoribbons (SWGNRs), and systematically study their stabilities, mechanical properties, and electronic properties. The results show that the new CF networks are chemically, dynamically, and mechanically stable, and the stabilities are enhanced as the pore size is increased. More importantly, the CFs well-inherit the size-dependent electronic properties of GNRs, and overcome the instabilities and edge effects of GNRs. The superior structural, mechanical, and electronic properties make the γ-CFs potential candidates for application in electronic and thermoelectric devices, hydrogen and energy storage, and molecular screening.
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