Vibronic coupling density analysis of hole-transporting materials: Electron-density difference in DFT and HF methods
Vibronic coupling density analysis of hole-transporting materials: Electron-density difference in DFT and HF methods
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DOI：
10.1016/j.orgel.2010.04.003
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发表时间：
2010-07
影响因子：
3.2
通讯作者：
Katsuyuki Shizu;Tohru Sato;Kazuyoshi Tanaka;H. Kaji
中科院分区：
文献类型：
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作者：
Katsuyuki Shizu;Tohru Sato;Kazuyoshi Tanaka;H. Kaji
采用密度泛函理论和Hartree-Fock方法研究了有机电致发光器件中空穴传输材料咔唑、联苯和芴的电子振动耦合。振动耦合密度（VCD）分析表明，咔唑N原子上的电子密度差的强烈本地化是负责小的振动耦合常数（VCC）的咔唑。一个杂原子桥，如亚氨基基团，预计将提高空穴传输性能，并预计在原子上的局部电子密度差，以减少振动耦合。讨论了密度泛函方法与Hartree-Fock方法的差别。
Density functional studies of vibronic coupling in a hole-transporting material in organic light-emitting diodes (OLED), carbazole, biphenyl and fluorene are reported as well as Hartree–Fock calculations. Vibronic coupling density (VCD) analysis reveals that strong localization of electron-density differences on the carbazole N atom is responsible for the small vibronic coupling constants (VCC) of carbazole. A heteroatom bridge such as an imino group is expected to enhance hole-transporting properties, and localized electron-density difference on the atom is expected to decrease vibronic coupling. The difference between the density functional and Hartree–Fock calculations are discussed.