CJCU

Chem. J. Chinese Universities ›› 2013, Vol. 34 ›› Issue (9): 2152.doi: 10.7503/cjcu20130378

• Physical Chemistry • Previous Articles     Next Articles

Theoretical Study on Second-order Nonlinear Optical Response of Lithiation Boron Nitride Nanotube

ZHOU Zhong-Jun1,2, LI Xiao-Ping3, HUANG Xu-Ri1, WU Zhi-Jian2, LI Zhi-Ru1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China;
    2. State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China;
    3. College of Chemistry and Chemical Engineering, Qufu Normal University, Qufu 273165, China
  • Received:2013-04-25 Online:2013-09-10 Published:2013-08-30

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Abstract:

The development and application of second-order nonlinear optics(NLO) materials are always blocked by the nonlinearity-transparency trade-off. Improving this problem has become one of the most important researches in this field. In this paper, based on boron nitrogen nanotubes(BNNTs), the structures and nonlinear optical properties of lithiation boron nitrogen nanotubes Lin-(n,0,l)BNNTs(n=6 and 8, l=2-4) were studied in theory. The results show that there are strong charge transfers occurring from Li atoms to boron nitrogen nanotubes, and the natural bond orbital(NBO) charges of Li atoms in Lin-(n,0,l)BNNTs are 0.769—0.827 e, which is very close to +1, indicating that the multilithium salts of Lin-(n,0,l)BNNTs are formed. And we found that with the increasing of the length and the width of tubes, first hyperpolarizabilities regularly increase. What is more important is that the UV-Vis adsorptions for Lin-(n,0,l)BNNTs are mainly near 270—290 nm. When increasing the length of tubes, Lin-(n,0,l)BNNTs have a small blue-shift, improving the nonlinearity-transparency trade-off. Besides, Lin-(n,0,l)BNNTs also have large vertical ionization potentials(VIPs=5.85—6.00 eV), exhibiting higher stabilities. And thus Lin-(n,0,l)BNNTs may be pro-mising candidate for high-performance nonlinear optical materials.

Key words: Boron nitrogen nanotube, Nonlinear optics, Lithiation, Transparency

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