Theoretical investigation on hole-transporting properties of multitriphenylamine-substituted carbazoles,dibenzofurans, and dibenzothiophens

• Main Authors: Han Lizhi, Tian Shuxian, Wang Qing, Xie Min, Liu Yanling
• Format: Article
• Language: English
• Published: Academic Journals Center of Shanghai Normal University 2017-08-01
• Series: Journal of Shanghai Normal University (Natural Sciences)
• Subjects: triphenylamine; carbazole; dibenzofuran; dibenzothiophen; hole-transporting property
• Online Access: http://qktg.shnu.edu.cn/zrb/shsfqkszrb/ch/reader/view_abstract.aspx?file_no=20170407&flag=1

Structural and optoelectronic properties of the multi-triphenylamine-substituted carbazoles,dibenzofurans,and dibenzothiophens,namely T_<i>n</i>C、T_<i>n</i>DF、T_<i>n</i>DT (<i>n</i>=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.