本篇論文成功開發出新的藍色熱活化延遲螢光(TADF, Thermally Activated Delayed Fluorescence)材料BTZ-PXZ，經由光物理分析可知薄膜態的最大吸收為322nm、薄膜態的最大放光為371nm、HOMO為-5.41eV、LUMO為-1.88eV、單重態能階為2.72eV、三重態能階為2.64eV、實驗值ΔEST為0.08eV，ΔEST與其他藍光材料比較，其ΔEST相對偏低。如此可以降低單重態-三重態湮滅(singlet-triple annihilation, STA)效應及三重態-三重態湮滅(triple-triple annihilation, TTA)效應，因此可使效率驟減(efficiency roll-off)減少，並使外部量子效率(External Quantum Efficiency, EQE)上升。
　　在過去的研究中，BTZ應用在TADF材料中僅有在Fan Ni等人在Journal of Materials Chemistry C發表的類似物BTZ-CZ、BTZ-DMAZ及BTZ-DPA，我們將其分子修飾為BTZ-PXZ，其特點是可以使HOMO電子雲集中，並與LUMO更分離，如此可達到更低的ΔEST。
　　經由分子模擬套裝軟體Gaussian 09計算可得到極低的ΔEST(0.0087eV)，因此是有潛力的TADF材料。在此基礎上，我們進行合成工作，我們最佳的合成條件及純化方法，從NMR光譜可以發現純度極高，可直接應用在元件製程上。

In this study, a new blue Thermally Activated Delayed Fluorescence (TADF) , we call it ” BTZ-PXZ ” is designed and synthesized. The ΔEST of 4,7-di(10H- phenoxazin-10-yl)benzo[c][1,2,5]thiadiazole (BTZ-PXZ) is lower than 4,7-bis(9H- carbazol-9-yl)benzo[c][1,2,5]thiadiazole (BTZ-CZ), 4,7-bis(9,9-dimethylacridin- 10(9H)-yl)benzo[c][1,2,5]thiadiazole (BTZ-DMAZ) and N4,N4,N7,N7-tetraphenyl- benzo[c][1,2,5]thiadiazole-4,7-diamine (BTZ-DPA) which we can find some related papers in Journal of Materials Chemistry C. In this way, BTZ-PXZ can reduce the effect of singlet–triplet annihilation (STA) and triplet–triplet annihilation (TTA) and at the same time increase EQE.
In past related research, only Fan Ni et al.[59] applied BTZ in TADF. That is BTZ-CZ, BTZ-DMAZ and BTZ-DPA. We modify the compound to get BTZ-PXZ. The feature is that can separate HOMO from LOMO and make ΔEST lower.
We get ΔEST(0.0087eV) of BTZ-PXZ from Gaussian 09. The lowerΔEST gives a basis for our study and we start to synthesize BTZ-PXZ. We find the best method to synthesize BTZ-PXZ. In NMR spectrum, we can discover this material is very pure that can be used directly in component process.

中文論文審定書 i
英文論文審定書 ii
摘要 iii
Abstract iv
目錄 v
圖目錄 viii
表目錄 xii
第一章、 緒論 1
1-1前言 1
1-2有機發光二極體(OLED)之歷史背景 1
1-3有機發光二極體之運作原理 2
1-4發光層發光機制之簡介 3
1-4-1主客體參雜系統 3
1-4-2能量轉移機制 3
1-4-3分子發光機制 4
1-4-2螢光 6
1-4-4熱活化延遲螢光 6
1-5 TADF發展現況 7
1-5 TADF之文獻回顧 10
1-5-1歷史 10
1-5-2藍光TADF 15
1-5-2綠光TADF(500nm-580nm) 29
1-5-3紅光TADF(580nm-) 33
1-7 TADF之分子設計概念 36
1-8研究動機 37
1-9研究目標 38
第二章、 實驗部分 39
2-1使用儀器 39
2-1-2分子鑑定儀器 40
2-1-3熱分析儀器 41
2-1-4光學分析儀器 41
2-2分子模擬過程 44
2-2-1 Gaussian 09介紹 44
2-2-2 Spartan 16介紹 45
2-2-3密度泛函理論(Density functional theory) 45
2-2-4分子結構基態計算 47
2-2-5分子結構激發態計算 49
2-3合成及分離裝置 50
2-4藥品及溶劑 50
2-5合成方法 51
第三章、 結果與討論 53
3-1化合物 53
3-2分子模擬 53
3-3分子結構鑑定 56
3-3-1HNMR 56
3-3-2CNMR 58
3-3-3EI-MS 61
3-4熱分析數據 63
3-4-1熱重分析(TGA) 63
3-4-2示差掃描量熱儀(Differential Scanning Calorimetry, DSC) 63
3-5光學分析 64
3-5-1吸收光譜 64
3-5-2螢光光譜 65
3-5-3磷光光譜 66
3-5-3PESA光譜 67
*BTZ-CZ、BTZ-DMAC、BTZ-PXZ為參考文獻之數據[59] 67
3-5-4螢光生命週期光譜 68
第四章、 結論 69
4-1結論 69
4-2未來展望 69
參考文獻 70
附錄 81

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