| 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. |
| 关键词: 三苯胺 咔唑 氧芴 硫芴 空穴传输性能 |
| DOI：10.3969/J.ISSN.1000-5137.2017.04.007 |
| 分类号:O641 |
| 基金项目:海南省自然科学基金（20162026，20152033） |
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| Theoretical investigation on hole-transporting properties of multitriphenylamine-substituted carbazoles,dibenzofurans, and dibenzothiophens |
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Han Lizhi, Tian Shuxian, Wang Qing, Xie Min, Liu Yanling
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College of Chemistry and Chemical Engineering, Hainan Normal University, Haikou 571158, China
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| Abstract: |
| Structural and optoelectronic properties of the multi-triphenylamine-substituted carbazoles,dibenzofurans,and dibenzothiophens,namely TnC、TnDF、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. |
| Key words: triphenylamine carbazole dibenzofuran dibenzothiophen hole-transporting property |
