多三苯胺取代咔唑、氧芴、硫芴空穴传输性能的理论研究  

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

作　　者：韩立志[1] 田淑娴[1] 汪青[1] 谢敏[1] 刘艳玲[1] 

机构地区：[1]海南师范大学化学与化工学院,海口571158

出　　处：《上海师范大学学报（自然科学版）》2017年第4期499-505,共7页Journal of Shanghai Normal University(Natural Sciences)

基　　金：海南省自然科学基金(20162026;20152033)

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 dibenzo- thiophens,namely TnC、 TnDF、 TnDT,（n=1 -4）,were investigated by the density functional theory （ DFT） calculations. The re-sults show that these properties mainly depend on the number of triphenylamine substituents, but not the atoms N, O, and S in car-bazoles, 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 triphenyl-amine 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.

关 键 词：三苯胺 咔唑 氧芴 硫芴 空穴传输性能 

分 类 号：O641[理学—物理化学]