多三苯胺取代咔唑、氧芴、硫芴空穴传输性能的理论研究

摘要

采用密度泛函理论(DFT)研究了多三苯胺取代咔唑、氧芴及硫芴三类化合物(TnC、TnDF、TnDT,n=1～4)的结构和光电性质.结果表明,芳香环中杂原子N、O、S的影响相对较小,三类化合物的结构、电化学及光学性质主要取决于三苯胺取代基的数目,即取代基数目增加,热稳定性增强,空穴传输性能提高,吸收光谱和发射光谱红移.计算发现,设计的化合物T4DF和T4DT与T4C类似,其热稳定性和空穴传输性能优于常用材料N,N'-二苯基-N,N'-二(1-萘基)-(1,1-联苯基)-4,4'-二胺(NPB)和N,N'-二(3-甲苯基)-N,N'-二(苯基)联苯胺(TPD),有望成为空穴传输型材料.%Structural and optoelectronic properties of the multi-triphenylamine-substituted carbazoles,dibenzofurans,and dibenzothiophens,namely TnC 、Tn DF,TnDT (n=1～4),were investigated by the density functional theory (DFT) calculations.The results show that these properties mainly depend on the number of triphenylamine substituents,but not the atoms N,O,and S in carbazoles,dibenzofurans,and dibenzothiophens,respectively.By increasing the number of triphenylamine substituents,the thermal stabilities and hole-transporting abilities of the molecules can be improved.Also,their absorption spectra and emission spectra are red shifted in some extent.Importantly,thermal and hole-transporting properties of T4DF and T4DT designed with four triphenylamine substituents are similar to those of T4C and better than both the common hole-transporters,N,N'-diphenyl-N,N'-bis (1-naphthyl)-(1,10-biphenyl)-4,4'-diamine (NPB) and N,N'-bis (3-methylphenyl)-N,N'-bis (phenyl) benzidine (TPD).Therefore,they can be expected to be potential hole-transporting materials.