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引用本文格式: He Hui-Min,Yang Hui,Li Ying,Li Xiang-Hui,Li Zhi-Ru. Manipulating Nonlinear Optical Properties of Carbon Nanotube via External Electric Field [J]. J. At. Mol. Phys., 2022, 39(5): 052001 (in Chinese) [贺慧敏,杨辉,李莹,李祥辉,李志儒. 电场调控的碳纳米管非线性光学开关及其管径效应 [J]. 原子与分子物理学报, 2022, 39(5): 052001]
 
电场调控的碳纳米管非线性光学开关及其管径效应
Manipulating Nonlinear Optical Properties of Carbon Nanotube via External Electric Field
摘要点击 96  全文点击 11  投稿时间:2021-06-25  修订日期:2021-07-08
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DOI编号   
中文关键词   碳纳米管  外电场  电荷转移  第一超极化率  非线性光学开关
英文关键词   Single-walled Carbon Nanotube  External electric field  Charge transfer  First hyperpolarizability  Nonlinear optical property
基金项目   
作者单位E-mail
贺慧敏 太原师范学院 hehm@tynu.edu.cn 
杨辉 山西大同大学  
李莹 吉林大学  
李祥辉 福建师范大学  
李志儒 吉林大学 理论计算实验室 理论化学研究所  
中文摘要
    本文借助密度泛函理论方法获得了五个不同管径碳纳米管在外电场作用下的最优几何结构和相应的性质, 研究了外电场对碳纳米管的结构和性质的调控作用.结果表明外电场导致了碳纳米管内部的电荷转移,引起了碳纳米管第一超极化率(β0)的急剧增大. 例如CNT(6, 3), 当电场从0增大到工作电场Fw=80×10-4 au时, 碳纳米管的β0值从0 au可增大到最大83695 au, 导致了极大的β0对比, 因此碳纳米管成为新型的非线性光学(NLO)开关. 新型NLO开关的管径效应表明, 较大管径的碳纳米管具有更优的NLO开关性质. 除此之外,电子吸收光谱表明这些碳纳米管具有小于300nm和大于2500nm的光学工作区,因此碳纳米管可成为一类新的灵敏、快速、可逆的紫外兼红外的NLO开关.
英文摘要
    In the present work, optimized geometric structures with all real frequencies under various external electric field strengths from 0 to 200 × 10-4 au are obtained for five carbon nanotubes with the different diameters at the B3LYP/6-31G* level, and the relationships between their electronic structures and properties are also studied. The results show that external electric fields hardly change geometric structures of these nanotubes and they have larger stability within the range of our studied electric field. Besides, it is shown that the effect of the external electric field induces an intramolecular charge transfer, which can lead to a considerable increase of first hyperpolarizability β0. For CNT(3, 3), CNT(4, 3), and CNT(5, 3) carbon nanotubes, β0(F) (β0 under external electric field) gradually increases with increasing external electric field strength. Thus, when F = 200 × 10-4 au, they have the largest β0(F) of 3832au, 34507au, and 83695au, respectively. However, for CNT(6, 3) and CNT(7, 3), the dependence of β0(F) with respect to the external electric field strength F can be presented by a monopeak curve. Moreover, these carbon nanotubes have also excellent ultraviolet (UV, ≤300nm) and infrared (IR, ≥2500nm) transparency. Therefore, these carbon nanotubes can act as candidates for UV/IR NLO (Nonlinear optical) switches.

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