单层器件分子的设计与密度泛函理论研究

Design and DFT Study on Molecular of Single Layer Device

设计了含咔唑、三苯基硼烷的可用来制作单层器件的简单分子9-(4-(diphenylboryl)phenyl)-9H-carbazole(DPPC),并采用基于第一性原理的密度泛函理论对其基态和激发态以及光谱性质进行了系统研究,结果表明,在DPPC中HOMO、LUMO轨道分布良好,具有良好的空穴传输与电子传输特性。

A molecular named 9-（4-（diphenylboryl）phenyl）-9H-carbazole（DPPC）of ingle layer device containing carbazole and triphenylborane was designed, the ground and excited states of DPPC were explored by using the first principle based on a DFT method. The results showed that the HOMO and LUMO orbit of DPPC well distributed, the DPPC has good characteristic of hole-transporting and electron transporting.