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电荷传输是有机电子材料的重要性质.根据Marcus理论模型,电荷传输为电子-电子相互作用和电子-声子相互作用过程,电子-声子相互作用耦合强度越大,重组能越大,不利于电荷传输.电子-电子相互作用耦合强度越大,电荷传输矩阵元越大,有利于电荷传输.对含1,2,4-三唑、1,2,3-三唑和1,2,3-三氮-2,3环戊烯边链的苯并菲衍生物分子的电荷传输性质进行理论研究.结果表明,含1,2,3-三唑的苯并菲衍生物分子的空穴传输速率和电子传输速率相当,速率常数为2×10~(12)s~(-1).含1,2,4-三唑的苯并菲衍生物分子的空穴传输速率常数为5×10~(12)s~(-1),约为电子传输速率常数的10倍.含1,2,3-三氮-2,3环戊烯的苯并菲衍生物分子的电子传输速率常数为3×10~(12)s~(-1),约为空穴传输速率常数的10倍.目标分子的空穴传输或电子传输速率主要受传输矩阵元的影响,即电子-电子相互作用耦合强度的大小决定传输速率的变化.
Charge transfer is an important property of organic electronic materials. According to the Marcus theory model, charge transfer is electron-electron interaction and electron-phonon interaction. The greater the coupling strength of electron-phonon interaction, the larger the recombination energy is, Charge transfer. The larger the coupling strength of electron-electron interaction is, the larger the charge transfer matrix is, favoring charge transfer. For 1,2,4-triazole, 1,2,3-triazole and 1,2,3 - triazole-2,3-cyclopentene side chain benzophenanthrene derivatives of the charge-transfer properties of the theoretical study results show that 1,2,3-triazole-containing benzophenanthrene derivative molecule hole transport The rate and the electron transport rate are comparable, with a rate constant of 2 × 10 ~ (12) s ~ (-1). The hole transport rate constant of the benzophenanthrene derivatives containing 1,2,4-triazole is 5 × 10 ~ (12) s ~ (-1), which is about 10 times of the electron transfer rate constant.The electron transport rate constant of the benzophenanthrene derivatives with 1,2,3-tri-2,3-cyclopentene is 3 × 10 ~ (12) s ~ (-1), which is about 10 times of the hole transport rate constant.The hole transport or electron transport rate of the target molecule is mainly affected by the transfer matrix elements, that is, the electron-electron interaction coupling The size of the intensity of the decision Change in the transmission rate.