物理化学学报 >> 2012, Vol. 28 >> Issue (03): 733-738.doi: 10.3866/PKU.WHXB201201131

材料物理化学 上一篇    

小分子有机硅单体N-(3-三甲氧基硅基乙基)乙二胺的有效蓝色发光

许邹明, 王玉霞, 戴鹏, 孔维权   

  1. 中国科学院能量转换材料重点实验室, 中国科学技术大学材料科学与工程系, 合肥 230026
  • 收稿日期:2011-10-26 修回日期:2012-01-05 发布日期:2012-02-23
  • 通讯作者: 王玉霞 E-mail:wyxm@ustc.edu.cn
  • 基金资助:

    国家自然科学基金(5067095)资助项目

Efficient Blue Emission from Small-Molecule Organosilicon Monomer N-(3-Trimethoxysilylethyl)ethylenediamine

XU Zou-Ming, WANG Yu-Xia, DAI Peng, KONG Wei-Quan   

  1. CAS Key Laboratory of Materials for Energy Conversion, Department of Materials Science and Engineering, University of Science and Technology of China, Hefei 230026, P. R. China
  • Received:2011-10-26 Revised:2012-01-05 Published:2012-02-23
  • Contact: WANG Yu-Xia E-mail:wyxm@ustc.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (5067095).

摘要: 详细研究了N-(3-三甲氧基硅基乙基)乙二胺(TMSEEDA)的电子结构、光物理性质以及热稳定性. 通过密度泛函理论计算获得了基态和第一激发态的结构参数. 计算结果还表明在Si-O骨架内存在离域电子, 这导致了长波长的吸收. 在270 nm紫外光的激发下, 溶液和固态均能观察到一个宽且强的蓝色发射, 其峰位于430nm, 固态的强度高出纯物质5 倍左右. 在乙醇溶液中, 发光强度随着TMSEEDA浓度的增大而增加, 并在纯物质时达到最大值. 这些结果说明TMSEEDA不存在浓度淬灭效应. 我们提出了在Si-O骨架内电子离域和d-pπ键模型来解释长波长吸收和蓝色发射.

关键词: 光致发光, 密度泛函理论, d-p π键模型, 淬灭, 机制

Abstract: We investigated the electronic structure, photophysical properties, and thermal stability of N- (3-trimethoxysilylethyl)ethylenediamine (TMSEEDA). The optimized structural parameters in the ground state and first excited state were obtained from density functional theory calculations. The results showed that there was probably π electron delocalization within the Si-O skeleton, which induced the long wavelength absorption. A broad and intense blue emission with a maximum at 430 nm was observed for both the solution and the solid state with 270 nm excitation at room temperature. The absorption intensity for the solid state was five-times that of the pure TMSEEDA. For the ethanol solution, the photoluminescence intensity increased with increasing concentration of TMSEEDA and reached a maximum at a concentration of 100%. These results suggest there is no concentration quenching for TMSEEDA. An accepted model of electron delocalization and d-p π-bonding within the Si-O skeleton was applied to explain the long wavelength absorption and blue emission.

Key words: Photoluminescence, Density functional theory, d-p π-bonding model, Quenching, Mechanism

MSC2000: 

  • O641