含时密度泛函理论
密度泛函理论
有机发光二极管
聚合物
材料科学
电致发光
电子结构
吸收光谱法
吸收(声学)
热稳定性
化学物理
功能性聚合物
光电子学
计算化学
化学
纳米技术
光学
有机化学
物理
聚合
复合材料
图层(电子)
作者
Zilong Zhang,Lu‐Yi Zou,Ai‐Min Ren,Yingfang Liu,Jing Feng,Chia‐Chung Sun
标识
DOI:10.1016/j.dyepig.2012.08.020
摘要
Triazatruxene derivatives and heterofluorenes have drawn increasing attention in the applications of OLED devices due to their particular electronic structures and optical properties. To improve on the thermal and morphological stability and enhance electroluminescent (EL) efficiency, six series of star-shaped triazatruxene/heterofluorene co-polymers have been designed. To reveal structure–property relationships of the novel functional materials, an in-depth theoretical investigation was elaborated using the density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods. The results HOMOs, LUMOs, ΔH–L, Eg, as well as some other electronic structures and IPs, EAs, λ, τ, the absorption and emission spectra can be tuned by the introduction of heterofluorenes into the triazatruxene core. The various properties of these co-polymers were obtained by extrapolating those of the co-oligomers to infinite chain length. It was concluded that these triazatruxene/heterofluorene co-polymers are interesting optoelectronic functional materials, which have great potential for the application in OLEDs.
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