Introducing the triangular BN nanodot or its cooperation with the edge-modification via the electron-donating/withdrawing group to achieve the large first hyperpolarizability in a carbon nanotube system
Introducing the triangular BN nanodot or its cooperation with the edge-modification via the electron-donating/withdrawing group to achieve the large first hyperpolarizability in a carbon nanotube system
复制标题
引入三角形BN纳米点或其通过给电子/吸电子基团与边缘修饰配合实现碳纳米管体系中大的第一超极化率
DOI：
10.1039/c7cp02327h
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发表时间：
2017
影响因子：
3.3
通讯作者：
Chen Wei
中科院分区：
文献类型：
--
作者：
Zhang Xueying;Yu Guangtao;Huang Xuri;Chen Wei
在从头计算的基础上，我们首先研究了中心原子为B原子或N原子的三角形BN纳米点掺杂的碳纳米管(CNT)系统的非线性光学性质。计算结果表明，引入三角形BN纳米点可以作为一种有效提高碳纳米管系统第一超极化率β_0值的新策略，并且三角形BN结构域的类型和大小对混合碳纳米管系统的β_0值有重要影响。此外，通过引入N原子较多的三角形BN纳米点的n型掺杂，可以看作是向碳纳米管系统中注入电子，在掺杂区大小相同的情况下，可以更有效地提高混合碳纳米管系统的β0值。此外，考虑到发生了更有效的电荷转移过程，通过使用给电子或吸电子基团(NH_2/NO_2)修饰合适的纳米管边缘位置来构建典型的施主-β-受体骨架，可以进一步提高杂化碳纳米管体系的π_0值。显然，这种引入三角形BN纳米点并形成施主-π-受体骨架的合作可以被认为是另一种显著提高碳纳米管系统第一超极化率的新策略。这些吸引人的发现可以为基于碳纳米管的新型高性能非线性光学材料的设计提供有价值的见解。
Based on the ab initio calculations, we first investigated the nonlinear optical (NLO) properties of the doped carbon nanotube (CNT) systems with a triangular BN nanodot with the central B or N atom. Our computed results reveal that introducing the triangular BN nanodot can be considered as a new strategy to effectively enhance the first hyperpolarizability β0 value of a CNT system, and the type and size of the triangular BN domain have an important effect on the β0 value of the hybrid CNT system. In addition, the n-type doping by introducing the triangular BN nanodot with more N atoms, viewed as injecting electrons into the CNT system, can more effectively increase the β0 value of the hybrid CNT system when the doped domains have the same size. Moreover, the β0 value of the hybrid CNT system can be further enhanced by employing the electron-donating or -withdrawing group (NH2/NO2) to modify the appropriate nanotube-edged site to build the typical donor–π–acceptor framework, in view of the occurrence of a more effective charge transfer process. Evidently, this type of cooperation of introducing the triangular BN nanodot and forming the donor–π–acceptor framework can be considered as another new strategy to significantly enhance the first hyperpolarizability of the CNT system. These appealing findings can provide valuable insights into the design of novel high-performance NLO materials based on carbon nanotubes.