開發(fā)具有優(yōu)異性能的新型有機(jī)電致發(fā)光材料是材料化學(xué)的一個重要目標(biāo)。最近,熱致延遲熒光（TADF）材料正在蓬勃發(fā)展成為用于有機(jī)發(fā)光二極管（OLED）和其他光電器件的極具潛力的下一代有機(jī)電致發(fā)光材料。TADF-OLED已經(jīng)用于照明和顯示技術(shù)以及傳感應(yīng)用和熒光顯微鏡。由于其通過有效的反向系間竄越（RISC）過程同時捕獲單重態(tài)和三重態(tài)激發(fā)態(tài)來產(chǎn)生光,達(dá)到理論量子效率的最大化,因而代表了當(dāng)前有機(jī)電子學(xué)研究的一個活躍領(lǐng)域。最低單重態(tài)（S₁）和三重態(tài)（T₁）激發(fā)態(tài)之間小的能級差(ΔE_ST)是衡量TADF高效率并可能提高器件內(nèi)量子效率（IQE）的重要標(biāo)準(zhǔn)。在Adachi等人研制了具有優(yōu)良性能的TADF-OLED器件之后,基于分子設(shè)計的架構(gòu)理念取得了巨大的進(jìn)步和蓬勃發(fā)展。盡管在設(shè)計具有高光致發(fā)光量子產(chǎn)率（PLQY）的TADF材料和驗證其在具有高外量子效率（EQE）的OLED器件中的適應(yīng)性方面都取得了顯著成就,但是必須指出有機(jī)TADF材料的深層設(shè)計需要通過密度泛函理論（DFT）和含時密度泛函理論（TD-DFT）來輔助,用以揭示內(nèi)在機(jī)制,提高設(shè)... 

【文章頁數(shù)】：145 頁

【學(xué)位級別】：博士

【文章目錄】：
Abstract
摘要
Chapter1:Introduction
    1.1 History and Background of TADF
    1.2 Introduction to OLED
        1.2.1 Types of OLED
        1.2.2 Working Principle
    1.3 Importance and Applications for TADF-OLEDs
    1.4 Basic Concepts of TADF Phenomenon
        1.4.1 Harvesting Excitons via Delayed Singlet Emission
        1.4.2 Mechanism of TADF Process
        1.4.3 The Intersystem crossing(ISC) (S1→ T1)
        1.4.4 The Reverse intersystem crossing(RISC) (T1→ S1)
        1.4.5 Temperature Dependence of TADF
        1.4.6 Minimizing the singlet-triplet energy splitting(ΔEST)
        1.4.7 Colour of TADF Emitter
    1.5 Molecular Design Principles
        1.5.1 Essential Donor Moieties:
        1.5.2 Essential Acceptor Moieties:
            1.5.2.1 Triazine-based TADF emitters
            1.5.2.2 Spirobifluorene and Spiro-acridine based TADF emitters
            1.5.2.3 CBCD(Cz-PN)based TADF emitters
            1.5.2.4 Biaryl Sulfones/Diphenyl Sulfoxide based TADF emitters
            1.5.2.5 Diphenyl Ketone based TADF emitters
            1.5.2.6 Boron based TADF emitters
    1.6 Challenges for achieving highly efficient TADF-OLEDs
    1.7 Aims and objectives of this dissertation:Structure and scope
Chapter2:Computational Methodology(Quantum Chemical Methods)
    2.1 Development of quantum chemistry
    2.2 The Schr?dinger Wave Equation(SWE)
    2.3 Hartree-Fock(HF)Theory
    2.4 Density Functional Theory(DFT)
    2.5 Time-Dependent Density Functional Theory(TD-DFT)
    2.6 Basis Set
Chapter3:Theoretical investigations of the realization of sky-blue to blue TADF Materials via CH/N and H/CN substitution at the Diphenylsulphone acceptor
    3.1 Introduction
    3.2 Computational Method
    3.3 Results and discussion
        3.3.1 Optimized structures at S0 and S1 states
        3.3.2 Frontier molecular orbitals
        3.3.3 Singlet-triplet energy gap
        3.3.4 Photophysical properties
    3.4 Conclusions
Chapter4:Rational design of triptycences as high performance thermally activated delayed fluorescence materials
    4.1 Introduction
    4.2 Computational methodology
    4.3 Results and discussion
        4.3.1 Molecular geometries in the ground and excited states
        4.3.2 Frontier molecular orbitals
        4.3.3 Singlet-triplet energy gap
        4.3.4 optical properties
        4.3.5.Charge injection and transport analysis
    4.4 Conclusions
Chapter5:A theoretical study of the influence of engineering the linker between the donor and acceptor fragments on the TADF characteristics
    5.1 Introduction
    5.2 Computational Methodology
    5.3 Results and Discussion
        5.3.1 TheΔEST and HOMO-LUMO overlap
        5.3.2 Photophysical properties
        5.3.3 Frontier Molecular Orbital Analysis
        5.3.4 Natural Population Analysis(NPA)and theΔEST
        5.3.5 Electron excitation analysis(Transition Characteristics)
        5.3.6 Exciton binding energy
        5.3.7 Charge injection and transport analysis
    5.4 Conclusion
References for chapter1
References for chapter2
References for chapter3
References for chapter4
References for chapter5
ACKNOWLEDGMENTS
DEDICATION
During the school,article has been(to be)published


【參考文獻(xiàn)】：
期刊論文
[1]Theoretical predication for transition energies of thermally activated delayed fluorescence molecules[J]. Xiaohui Tian,Haitao Sun,Qisheng Zhang,Chihaya Adachi.  Chinese Chemical Letters. 2016(08)



本文編號：3733136