1-取代恶唑-2-取代苯基乙烯类电荷传输材料的光敏性与结构的 关系研究

应用AM1方法全优化了11种电荷传输材料的稳定构型。根据Law提出空穴注入轨道模型,研究了光敏性E~5~0与电荷传输材料和电荷传输材料的HOMO能级差ΔE~T~-~G的关系。计算结果表明,lgE~5~0与ΔE~T~-~G存在线性关系。采用成键能较低构型的HOMO能级得到的相关性(r=0.837)优于成键能较高构型的HOMO能级得到的相关性(r=0.728)。增加空穴传输活性氮原子的净电荷后,相关性被进一步提高(r=0.911)。这表明分层光感受器的光敏性与光电转换的后两个过程都相关,其中从电荷产生层(CGL)到(CTL)电荷传输层的空穴注入效率占主导作用,空穴在CTL中的迁移率也至关重要。

Study on structure-photosensitivity relationship of the 1- substituted-oxazolyl-2-substituted-phenyl-vinyl based charge transfer materials

The stable geometries of eleven types of charge transfer materials have been optimized by AM1 method. According to the Law's hole- injection model, the relationship between photosensitivity (E~5~0) and the difference in HOMO energy of CGM and CTM(ΔE~T~-~G) has been studied. The results indicate that there is a linear relationship between the lgE~5~0 and (ΔE~T~-~G). The relation coefficient (r=0. 837) for geometry of lower bonding energy is larger than that (r=0. 728) for geometry of higher bonding energy. The linear relationship is somewhat improved (r=0.911) by adding the net charge of the active nitrogen atom. This shows that the photosensitivity of the photoreceptors of the same charge-generating material and the different charge transfer materials mainly depends on the hole injection efficiency from CGL to CTL, and that the hole drift mobility in the CTL also effects its photosensitivity to some extent.