有机低聚物电致发光材料的理论研究
摘要
有机电致发光材料应用于通讯、信息、显示等许多领域,是当前国际上的一个研究热点。有机电致发光器件具有低压直流驱动、高亮度、高效率、制作工艺简单以及易实现全色大面积显示等优点,从而引起了人们对有机电致发光材料和器件研究的极大兴趣。
本论文采用量子化学方法对有机低聚物电致发光材料进行了一系列的研究。通过系统的理论计算给出了有机低聚物的基态和最低激发态的几何结构、电子结构、能隙以及吸收光谱和发射光谱等信息。它们的结构——性质之间关系的探索为理解发光材料的微观发光机制提供了理论分析和支持,为实验合成新的发光材料和开发发光材料的潜在应用价值具有重要的指导意义。研究工作主要包括以下四方面内容:
1.研究了一系列含磷π共轭有机低聚物。它们的光学和电子性质与含磷五元环上2,5-位置上的取代基密切相关。这些含磷衍生物可作为空穴和电子注入/传输型红色发光材料。
2.研究了两个系列二偶极联苯氨基为终端的芳基低聚芴。分子中心芳基环的吸电子性能和共轭链长度对这些芳基低聚芴的结构、电子和光学性质有很大的影响。这些芳基低聚芴的发射光谱可以覆盖整个可见光谱范围,有很大的潜能作为空穴和电子注入/传输型的发光材料。
3.研究了一系列具有一个1,3,5-三取代的苯环中心核和三个次乙炔基取代芳基的支链的星型有机低聚物。分子的光学和电子性质取决于二甲氧基取代芳基乙炔单元的数目和支链终端苯环上的甲氧基数目。这些星型分子可作为空穴和电子注入/传输型电致发光材料。
4.研究了一系列顺式-4,4′-二(二芳基氨基)-1,2-二苯乙烯和芴螺旋连接化合物。分子的光学和电子性质取决于分子中心螺旋连接结构上的8,8′-位置上的取代基。它们可作为空穴注入/传输型蓝色发光材料。
In the past decade, organic electroluminescent materials have become a fascinating field in the word for their diverse potential applications in communication, information, and flat-panel displays. Organic electroluminescent devices have such advantages as low-voltage driving, high luminosity, high efficiency and large-area color display which can be realized. Thus there has been great interest in investigating organic electroluminescent materials and devices.
In this paper, from the point of view of the molecular design, we systematically studied four types of the organic oligomer light-emitting materials by quantum-chemical methods, namely, DFT, TDDFT, HF, and CIS methods, including the properties of the ground state and the lowest excited state conformations, HOMOs, LUMOs, energy gaps, ionization potentials, electronic affinities, reorganization energies, absorption and emission spectra. The theoretical studies show that it can greatly modulate and improve the electronic and optical properties of the light-emitting materials by modification of chemical structures. Also, it can help to understand the microcosmic electroluminescent mechanism and contribute to orientate the synthesis and design of the novel light-emitting materials by exploring their structure-property relations. The following is the main results:
1. A series of phosphole-containingπ-conjugated organic oligomers is investigated. The phosphole-based EL materials for OLEDs presented in this paper are attractive because of the flexibility available for fine-tuning their optical and electronic properties through varying the phosphole ring substituents at the 2,5-positions. The presence of the 2,5-substitution on the P-ring leads to the large twist angles between the phosphole ring and the aromatic substituents. The HOMO possesses antibonding character and LUMO holds bonding character between the two adjacent subunits, resulting in that the excited state structures of the phosphole derivatives have better coplanar conformation than the ground state structures. Importantly, the different substiuents at the 2,5-positions of the P-ring have an impact on the HOMOs, LUMOs, energy gaps, ionization potentials, electron affinities, reorganization energies and absorption and emission spectra for the phosphole derivatives. Consequently, HOMO energies increase, LUMO energies decrease, the hole and electron injection into OLEDs is greatly enhanced. The effect of substituents on the relatedπ→π* transitions can be clearly described. As expected, the absorption and emission spectra exhibit red shifts to some extent and the Stokes shifts are unexpectedly large ranging from 78 nm to 228 nm attributing to a more planar conformation of the excited state for the phosphole derivatives. The results show that these phosphole derivatives show great potential for application in OLEDs as hole and electron transport/injection red materials.
2. Two series of D-π-A-π-D type bis-dipolar diphenylamino-endcapped oligoarylfluorenes, bearing an electron affinitive core, 9,9-dibutylfluorene as conjugated bridges, and diphenylamino as end-caps, have been studied. All the oligoarylfluorenes show more or less twisted structures because of the electronic nature of the various central aryl cores. The frontier molecular orbitals spread over the wholeπ-conjugated molecules. In general, the HOMO possesses bonding character and the LUMO holds antibonding character. However, there is antibonding interaction between the two adjacent subunits in the HOMO and bonging interaction in the LUMO. Their optical and electronic properties are affected by the electron affinitive cores of the oligoarylfluorenes. With the electron withdrawing strength and the conjugated length of the electron affinitive cores, the HOMO energies, electron affinities, and reorganization energies increase, the LUMO energies and ionization potentials decrease, the energy gaps narrow, and the absorption and emission spectra exhibit red shifts to some extent. The Stokes shifts are large. Importantly, employing the various electron affinitive central aryl cores, the emissive colors of these bis-dipolar oligoarylfluorenes can span almost the full UV-vis spectrum. So they can be used as hole and electron transport/injection materials.
3. A series of star-shaped organic molecules that comprise a 1,3,5-trisubstituted benzene core and three oligoaryleneethynylene arms is studied. The electronic excitation leads to the varieties of the star-shaped molecular structures, especially the distances between the substituted benzene and ethylene. The HOMO possesses antibonding character and LUMO holds bonding character between the two adjacent subunits, the substituted benzene and ethylene. Importantly, for both MMPT and DMPT series, the star-shaped molecular size, namely, the number of dimethoxyphenyleneethynylene units, and the number of the methoxy groups on the terminal benzene rings at each arm have an impact on their optical and electronic properties. Consequently, the hole and electron injection into OLEDs was great enhanced. As expected, the absorption and emission spectra exhibit red shifts to some extent, and small Stokes shifts are observed, which are presumably due to the star-shaped rigid molecular structures that hinder the geometrical relaxation. In conclusion, these star-shaped organic molecules have potential application in OLEDs as hole and electron transport/injection materials.
4. A series of doubly ortho-linked cis-4,4-bis(diarylamino)stilbene /fluorene hybrids has been investigated. The results show that all the molecules have a rigid spiral butterfly-shape structure, which prevents intermolecular parallelπ-πstacking, eximer formation, and fluorenone formation. The frontier orbitals are mainly localized on the both cis-stilbene and its 8,8′-substituents. Their optical and electronic properties are significantly affected by the presence of various 8,8′-substituents. In contrast to the molecule 1, the absorption and emission spectra exhibit red shifts to some extent. All the electronic transitions are assigned toπ→π* character arising from S_1, HOMO→LUMO transition. Particularly, the molecules 3-6 have similar absorption wavelengths and transition natures. And the Stoke shifts range moderately from 40 to 86 nm, resulting from the rigid spiral butterfly-shaped structure that hinder the geometrical relaxation. In conclusion, they can function as efficient hole transporting-type, sky-blue fluorescent OLED materials.
本论文采用量子化学方法对有机低聚物电致发光材料进行了一系列的研究。通过系统的理论计算给出了有机低聚物的基态和最低激发态的几何结构、电子结构、能隙以及吸收光谱和发射光谱等信息。它们的结构——性质之间关系的探索为理解发光材料的微观发光机制提供了理论分析和支持,为实验合成新的发光材料和开发发光材料的潜在应用价值具有重要的指导意义。研究工作主要包括以下四方面内容:
1.研究了一系列含磷π共轭有机低聚物。它们的光学和电子性质与含磷五元环上2,5-位置上的取代基密切相关。这些含磷衍生物可作为空穴和电子注入/传输型红色发光材料。
2.研究了两个系列二偶极联苯氨基为终端的芳基低聚芴。分子中心芳基环的吸电子性能和共轭链长度对这些芳基低聚芴的结构、电子和光学性质有很大的影响。这些芳基低聚芴的发射光谱可以覆盖整个可见光谱范围,有很大的潜能作为空穴和电子注入/传输型的发光材料。
3.研究了一系列具有一个1,3,5-三取代的苯环中心核和三个次乙炔基取代芳基的支链的星型有机低聚物。分子的光学和电子性质取决于二甲氧基取代芳基乙炔单元的数目和支链终端苯环上的甲氧基数目。这些星型分子可作为空穴和电子注入/传输型电致发光材料。
4.研究了一系列顺式-4,4′-二(二芳基氨基)-1,2-二苯乙烯和芴螺旋连接化合物。分子的光学和电子性质取决于分子中心螺旋连接结构上的8,8′-位置上的取代基。它们可作为空穴注入/传输型蓝色发光材料。
In the past decade, organic electroluminescent materials have become a fascinating field in the word for their diverse potential applications in communication, information, and flat-panel displays. Organic electroluminescent devices have such advantages as low-voltage driving, high luminosity, high efficiency and large-area color display which can be realized. Thus there has been great interest in investigating organic electroluminescent materials and devices.
In this paper, from the point of view of the molecular design, we systematically studied four types of the organic oligomer light-emitting materials by quantum-chemical methods, namely, DFT, TDDFT, HF, and CIS methods, including the properties of the ground state and the lowest excited state conformations, HOMOs, LUMOs, energy gaps, ionization potentials, electronic affinities, reorganization energies, absorption and emission spectra. The theoretical studies show that it can greatly modulate and improve the electronic and optical properties of the light-emitting materials by modification of chemical structures. Also, it can help to understand the microcosmic electroluminescent mechanism and contribute to orientate the synthesis and design of the novel light-emitting materials by exploring their structure-property relations. The following is the main results:
1. A series of phosphole-containingπ-conjugated organic oligomers is investigated. The phosphole-based EL materials for OLEDs presented in this paper are attractive because of the flexibility available for fine-tuning their optical and electronic properties through varying the phosphole ring substituents at the 2,5-positions. The presence of the 2,5-substitution on the P-ring leads to the large twist angles between the phosphole ring and the aromatic substituents. The HOMO possesses antibonding character and LUMO holds bonding character between the two adjacent subunits, resulting in that the excited state structures of the phosphole derivatives have better coplanar conformation than the ground state structures. Importantly, the different substiuents at the 2,5-positions of the P-ring have an impact on the HOMOs, LUMOs, energy gaps, ionization potentials, electron affinities, reorganization energies and absorption and emission spectra for the phosphole derivatives. Consequently, HOMO energies increase, LUMO energies decrease, the hole and electron injection into OLEDs is greatly enhanced. The effect of substituents on the relatedπ→π* transitions can be clearly described. As expected, the absorption and emission spectra exhibit red shifts to some extent and the Stokes shifts are unexpectedly large ranging from 78 nm to 228 nm attributing to a more planar conformation of the excited state for the phosphole derivatives. The results show that these phosphole derivatives show great potential for application in OLEDs as hole and electron transport/injection red materials.
2. Two series of D-π-A-π-D type bis-dipolar diphenylamino-endcapped oligoarylfluorenes, bearing an electron affinitive core, 9,9-dibutylfluorene as conjugated bridges, and diphenylamino as end-caps, have been studied. All the oligoarylfluorenes show more or less twisted structures because of the electronic nature of the various central aryl cores. The frontier molecular orbitals spread over the wholeπ-conjugated molecules. In general, the HOMO possesses bonding character and the LUMO holds antibonding character. However, there is antibonding interaction between the two adjacent subunits in the HOMO and bonging interaction in the LUMO. Their optical and electronic properties are affected by the electron affinitive cores of the oligoarylfluorenes. With the electron withdrawing strength and the conjugated length of the electron affinitive cores, the HOMO energies, electron affinities, and reorganization energies increase, the LUMO energies and ionization potentials decrease, the energy gaps narrow, and the absorption and emission spectra exhibit red shifts to some extent. The Stokes shifts are large. Importantly, employing the various electron affinitive central aryl cores, the emissive colors of these bis-dipolar oligoarylfluorenes can span almost the full UV-vis spectrum. So they can be used as hole and electron transport/injection materials.
3. A series of star-shaped organic molecules that comprise a 1,3,5-trisubstituted benzene core and three oligoaryleneethynylene arms is studied. The electronic excitation leads to the varieties of the star-shaped molecular structures, especially the distances between the substituted benzene and ethylene. The HOMO possesses antibonding character and LUMO holds bonding character between the two adjacent subunits, the substituted benzene and ethylene. Importantly, for both MMPT and DMPT series, the star-shaped molecular size, namely, the number of dimethoxyphenyleneethynylene units, and the number of the methoxy groups on the terminal benzene rings at each arm have an impact on their optical and electronic properties. Consequently, the hole and electron injection into OLEDs was great enhanced. As expected, the absorption and emission spectra exhibit red shifts to some extent, and small Stokes shifts are observed, which are presumably due to the star-shaped rigid molecular structures that hinder the geometrical relaxation. In conclusion, these star-shaped organic molecules have potential application in OLEDs as hole and electron transport/injection materials.
4. A series of doubly ortho-linked cis-4,4-bis(diarylamino)stilbene /fluorene hybrids has been investigated. The results show that all the molecules have a rigid spiral butterfly-shape structure, which prevents intermolecular parallelπ-πstacking, eximer formation, and fluorenone formation. The frontier orbitals are mainly localized on the both cis-stilbene and its 8,8′-substituents. Their optical and electronic properties are significantly affected by the presence of various 8,8′-substituents. In contrast to the molecule 1, the absorption and emission spectra exhibit red shifts to some extent. All the electronic transitions are assigned toπ→π* character arising from S_1, HOMO→LUMO transition. Particularly, the molecules 3-6 have similar absorption wavelengths and transition natures. And the Stoke shifts range moderately from 40 to 86 nm, resulting from the rigid spiral butterfly-shaped structure that hinder the geometrical relaxation. In conclusion, they can function as efficient hole transporting-type, sky-blue fluorescent OLED materials.
引文
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