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新型多共轭链有机分子双光子吸收特性的理论研究

孙元红 王传奎

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新型多共轭链有机分子双光子吸收特性的理论研究

孙元红, 王传奎

Theoretical study on two-photon absorption properties of novel multi-branched compounds

Sun Yuan-Hong, Wang Chuan-Kui
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  • 在密度泛函理论水平上,利用解析响应函数方法研究了以(4-{2-[4-(2-吡啶-4-乙烯基)-苯基]-乙烯基}-苯基)-胺为基本结构单元的单支、双支和三支共轭链有机分子的单光子和双光子吸收特性.计算结果表明,这三种有机分子都具有较大的线性和非线性吸收强度.在紫外-可见光区域,它们的单光子吸收谱都存在两个峰,这与实验结果符合较好.在近红外区域,多共轭链有机分子呈现出宽达300 nm的宽带双光子吸收,单支、双支和三支分子的最大双光子吸收截面比约为1.0∶2.3∶4.0,其中三支分子具有最大的双光子吸收截面101.73×10-48 cm4·s.从理论上进一步证实,增加分子的共轭链可有效提高分子的双光子吸收特性.同时还给出了电荷转移态的电荷迁移过程.
    We have studied the one-photon absorption (OPA) and two-photon absorption (TPA) properties of the one-, two- and three-dimensional compounds with the same unit of (4-{2-[4-(2-pyridin-4-yl-vinyl)-phenyl]-vinyl}-phenyl)-amine moieties, using the response theory approach at the hybrid density functional theory level. The numerical simulation shows that the three organic molecules exhibit strong OPA and TPA capabilities. All chromophores present two linear absorption peaks in the ultra UV-visible region, which is in agreement with the experimental measurements. Strong broadband TPA properties from 780 to 1020 nm have been demonstrated in the near infrared region. The ratio of the largest TPA cross sections for three molecules DPVPA, BPVPA and TPVPA is 1.0∶2.3∶4.0, and the molecule TPVPA has the maximum TPA cross section 101.73×10-48 cm4·s. It is substantiated that the TPA cross section can be effectively enhanced with increasing molecular dimensionality. The charge-transfer process for the charge-transfer state is visualized in order to understand the enhancement of the TPA cross sections.
    • 基金项目: 国家重点基础研究发展计划(批准号:2006CB806000)和山东省自然科学基金重点项目(批准号:Z2007A02)资助的课题.
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  • 文章访问数:  6220
  • PDF下载量:  875
  • 被引次数: 0
出版历程
  • 收稿日期:  2008-11-17
  • 修回日期:  2009-02-28
  • 刊出日期:  2009-04-05

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