有機(jī)光電材料,特別是有機(jī)半導(dǎo)體材料,因其成本低、生產(chǎn)方便、延展性好、重量輕、柔韌性好、環(huán)境友好等優(yōu)點(diǎn),長(zhǎng)期以來(lái)受到人們的廣泛關(guān)注。因此,許多優(yōu)秀的有機(jī)半導(dǎo)體材料（OSMs）被開(kāi)發(fā)和應(yīng)用于各個(gè)領(lǐng)域,包括有機(jī)場(chǎng)效應(yīng)晶體管（OFET）、有機(jī)發(fā)光二極管（OLED）、有機(jī)光伏電池（OPV）等。近來(lái)發(fā)現(xiàn),在有機(jī)半導(dǎo)體材料中,引入雜環(huán)可以有效調(diào)節(jié)這類(lèi)材料的光電性質(zhì)。在本論文中,為了在光物理和載流子傳輸效率兩個(gè)方面找到一個(gè)好的平衡,我們運(yùn)用量子化學(xué)方法,重點(diǎn)研究了不同雜環(huán)是通過(guò)何種方式影響材料的電子結(jié)構(gòu)、光物理性質(zhì)及電荷傳輸能力的。針對(duì)三個(gè) biheterocyclic 衍生物,5,5-bis（2,2-diphenylvinyl）-bithiophene（BDPV2T,1）,5,5-bis（2,2-diphenylvinyl）-bifuran（2）和5,5-bis（2,2-diphenylvinyl）-bipyrrole（3）,我們運(yùn)用密度泛函理論（DFT）對(duì)它們的光物理和電荷傳輸性質(zhì)進(jìn)行了一個(gè)比較性研究。幾何和電子結(jié)構(gòu)的計(jì)算顯示了三個(gè)化合物相似的結(jié)構(gòu)和軌道分布。光物理性質(zhì)的計(jì)算則顯示化合物從1到3的... 

【文章來(lái)源】：東北師范大學(xué)吉林省 211工程院校 教育部直屬院校

【文章頁(yè)數(shù)】：64 頁(yè)

【學(xué)位級(jí)別】：碩士

【文章目錄】：
摘要
Abstract
CHAPTER1:Introduction
    1.1.Organic semiconductors
        1.1.1.Electronic properties
            1.1.1.1. π-Conjugated system
            1.1.1.2.Electronic excited state and charge transport
        1.1.2.Optical properties
            1.1.2.1 Jablonski diagram
    1.2.Organic light-emitting diodes（OLEDs）
    1.3.Organic field-effect transistor（OFETs）devices
    1.4.Organic semiconductor materials
        1.4.1.Donors or hole transport materials
            1.4.1.1.Organic small molecules
            1.4.1.2.Thiophene containing donor molecules
        1.4.2.Acceptors or electron transport materials
        1.4.3.Typical bipolar organic small molecule transport materials
    1.5.Aims and objectives of this dissertation:Structure and scope
        1.5.1 Research contents
CHAPTER2:Computational Methodology（Quantum Chemical Methods）
    2.1.Development of quantum chemistry
    2.2.Introduction to density functional theory（DFT）
    2.3.Time-dependent density functional theory（TD-DFT）
    2.4.Born-Oppenheimer approximation
    2.5 Basis sets
    2.6.Natural transition orbital（NTO）analysis
    2.7.Luminescence properties
    2.8.UV-visible absorption spectroscopy（theoretical principle）
    2.9.Mechanisms related to carrier transport in organic semiconductors
        2.9.1.The band model
        2.9.2.The hopping model
            2.9.2.1.The Marcus electron transfer rate
    2.10.Crystal prediction methods
        2.10.1.General steps for crystal structure prediction
        2.10.2.Crystal structure prediction software
Chapter3:A comparative computational analysis on the photophysical andcharge transport properties of three5,5-bis（2,2-diphenylvinyl）-biheterocyclicCompounds
    3.1.Introduction
    3.2.Computational details
    3.3.Results and discussion
        3.3.1.Geometric and electronic structure
        3.3.2.Photophysical properties
        3.3.3.Fluorescence quantum yield
        3.3.4.Hole and electron mobilities
    3.4.Conclusions
References
Acknowledgements
Articles published during the masters studies



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