新型雜原子有機光電功能材料的幾何結(jié)構(gòu)、光物理特性及電荷傳輸特性的理論研究
發(fā)布時間：2018-07-31 18:34
【摘要】：雜原子類新型有機光電功能材料在有機太陽能電池(OPV)、有機電致磷光發(fā)光器件(PhOLED)以及自由基等領(lǐng)域具有較大的應(yīng)用潛能。為了深入理解新型雜原子有機功能材料的幾何結(jié)構(gòu)、光電特性以及結(jié)構(gòu)與性能之間的關(guān)系,本文采用了量子化學(xué)方法對雜原子橋連苯并噻唑基有機太陽能電池材料、基于二苯基氧磷的三嗪衍生物作為電致磷光器件的主體材料以及基于Phenalenyl自由基穩(wěn)定性進(jìn)行了系統(tǒng)的理論研究,包括它們的分子構(gòu)型、電子結(jié)構(gòu)、三重態(tài)能級、吸收光譜、電荷傳輸特性、鍵離解能(BDE)和穩(wěn)定化能(SE),并得到了一系列有意義的研究成果。研究結(jié)果表明,利用雜原子橋連苯并噻唑基作為受體單元(Acceptor)能夠有效調(diào)控D-A型分子的LUMO能級、電荷傳輸特性及吸收光譜,其中碳、硅橋連的苯并噻唑基衍生物具備剛性的分子結(jié)構(gòu)、合適的前線分子軌道(FMOs)和良好的吸收域,可作為良好的OPV材料進(jìn)行實驗嘗試;我們設(shè)計并研究了一系列二苯基氧磷修飾三嗪的衍生物,其中的DCzPT不僅具有高的三線態(tài)能級,而且還較高的電子和空穴傳輸能力,以及低的偶極矩,在藍(lán)光客體材料的主體材料應(yīng)用方面具有良好的前景;Phenalenyl自由基由于其獨特的電磁特性而受到越來越多的關(guān)注,但是固態(tài)穩(wěn)定性是限制其發(fā)展的難題,為此我們研究不同性質(zhì)的取代基對其穩(wěn)定性的影響,從而改善基于Phenalenyl自由基的穩(wěn)定性提供有效理論依據(jù)。這些研究結(jié)果顯示,雜原子類新型有機光電材料具有良好的光電特性,在有機光電器件、傳感材料及超導(dǎo)領(lǐng)域中具有廣闊的應(yīng)用前景。
[Abstract]:Novel organic optoelectronic functional materials of heteroatoms have great potential in the application of (OPV), organic photoluminescence devices such as (PhOLED) and free radicals in organic solar cells. In order to understand the geometrical structure, optoelectronic properties and the relationship between the structure and properties of the novel heteratomic organic functional materials, a quantum chemical method was used to study the heteratomic bridged benzothiazole-based organic solar cell materials. Triazine derivatives based on diphenyl phosphate were used as the main materials of electrophosphorescent devices and the stability of Phenalenyl radicals was studied systematically, including their molecular configuration, electronic structure, triplet energy levels, absorption spectra. The charge transport properties, bond dissociation energy (BDE) and stable energy (SE),) have been obtained and a series of interesting results have been obtained. The results show that the heteratomic bridged benzothiazolyl group as the receptor unit (Acceptor) can effectively regulate the LUMO energy level, charge transport characteristics and absorption spectra of D-A molecules, in which carbon, Silicon-bridged benzothiazolyl derivatives have rigid molecular structure, suitable frontier molecular orbital (FMOs) and good absorption region, so they can be used as good OPV materials. We have designed and studied a series of derivatives of triazine modified with diphenyl phosphorous oxide. The DCzPT not only has high three-wire energy level, but also has high electron and hole transport ability and low dipole moment. Phenalenyl radical has attracted more and more attention due to its unique electromagnetic properties in the application of host materials of blue light guest materials. However, solid state stability is a difficult problem to limit its development. Therefore, we study the influence of different substituents on their stability, and provide an effective theoretical basis for improving the stability based on Phenalenyl radical. These results show that new organic optoelectronic materials of hetero-atom have good photoelectric properties and have broad application prospects in the field of organic optoelectronic devices, sensing materials and superconducting materials.
【學(xué)位授予單位】：南京郵電大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：TB34
本文編號：2156466
[Abstract]:Novel organic optoelectronic functional materials of heteroatoms have great potential in the application of (OPV), organic photoluminescence devices such as (PhOLED) and free radicals in organic solar cells. In order to understand the geometrical structure, optoelectronic properties and the relationship between the structure and properties of the novel heteratomic organic functional materials, a quantum chemical method was used to study the heteratomic bridged benzothiazole-based organic solar cell materials. Triazine derivatives based on diphenyl phosphate were used as the main materials of electrophosphorescent devices and the stability of Phenalenyl radicals was studied systematically, including their molecular configuration, electronic structure, triplet energy levels, absorption spectra. The charge transport properties, bond dissociation energy (BDE) and stable energy (SE),) have been obtained and a series of interesting results have been obtained. The results show that the heteratomic bridged benzothiazolyl group as the receptor unit (Acceptor) can effectively regulate the LUMO energy level, charge transport characteristics and absorption spectra of D-A molecules, in which carbon, Silicon-bridged benzothiazolyl derivatives have rigid molecular structure, suitable frontier molecular orbital (FMOs) and good absorption region, so they can be used as good OPV materials. We have designed and studied a series of derivatives of triazine modified with diphenyl phosphorous oxide. The DCzPT not only has high three-wire energy level, but also has high electron and hole transport ability and low dipole moment. Phenalenyl radical has attracted more and more attention due to its unique electromagnetic properties in the application of host materials of blue light guest materials. However, solid state stability is a difficult problem to limit its development. Therefore, we study the influence of different substituents on their stability, and provide an effective theoretical basis for improving the stability based on Phenalenyl radical. These results show that new organic optoelectronic materials of hetero-atom have good photoelectric properties and have broad application prospects in the field of organic optoelectronic devices, sensing materials and superconducting materials.
【學(xué)位授予單位】：南京郵電大學(xué)
【學(xué)位級別】：碩士
【學(xué)位授予年份】：2015
【分類號】：TB34
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