物理化学学报 >> 2007, Vol. 23 >> Issue (02): 228-231.doi: 10.3866/PKU.WHXB20070217

研究论文 上一篇    下一篇

有机杂环分子的双光子吸收特性

孟现美;黄晓明;王传奎   

  1. 山东师范大学物理与电子科学学院, 济南 250014
  • 收稿日期:2006-07-31 修回日期:2006-10-15 发布日期:2007-02-01
  • 通讯作者: 王传奎 E-mail:ckwang@sdnu.edu.cn

Two-photon Absorption Properties of Heteroatomic Ring Molecules

MENG Xian-Mei;HUANG Xiao-Ming;WANG Chuan-Kui   

  1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, P. R. China
  • Received:2006-07-31 Revised:2006-10-15 Published:2007-02-01
  • Contact: WANG Chuan-Kui E-mail:ckwang@sdnu.edu.cn

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摘要： 利用少态模型和密度泛函理论计算了新近合成的三个具有有机杂环结构的苯并噻唑衍生物的非线性光学性质. 计算结果表明，随着有机分子的分子电子离域结构的增大，最大吸收峰红移.当共轭链较长时，共轭链的增长对增强分子双光子吸收截面的影响远大于吸电子基强度变化的影响.该类分子具有较好的双光子吸收特性.最后给出了三个分子的电荷转移过程.

关键词: 分子光子学, 双光子吸收截面, 密度泛函理论, 少态模型, 有机杂环分子

Abstract: Using few-state model and DFT method, we calculate the nonlinear optical properties of three Benzothiazolyl-derivatives newly synthesized. The calculation results show that when the delocalization of the p electrons in the organic molecules increases the maximum absorption take place red-shift. When the conjugate chain has a longer size, the distribution of the increasing size of the conjugate chain on the increasing cross section is more important than the changing of pull-electron base. This kind of molecule has a better TPA characteristic.

Key words: molecule photonics, two-photon absorption, density function theory, few-state model, hetero atomic ring molecules