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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 Carbon Nanotube System

Abstract

Based on the ab initio calculations, we first investigated the nonlinear optical (NLO) properties of the doped carbon nanotube (CNT) systems with the 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 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. Additionally, the n-type doping by introducing the triangular BN nanodot with the more N atoms, viewed as injecting electron into the CNT system, can be more effectively increase the β0 value of 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 more effective charge transfer process. Evidently, this kind 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 CNT system. These appealing findings can provide the valuable insights into the design of novel high-performance NLO materials based on carbon nanotube.

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Publication details

The article was received on 11 Apr 2017, accepted on 26 May 2017 and first published on 30 May 2017


Article type: Paper
DOI: 10.1039/C7CP02327H
Citation: Phys. Chem. Chem. Phys., 2017, Accepted Manuscript
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    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 Carbon Nanotube System

    X. Zhang, G. Yu, X. Huang and W. Chen, Phys. Chem. Chem. Phys., 2017, Accepted Manuscript , DOI: 10.1039/C7CP02327H

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