密度泛函理論的計算方法在材料科學研究中逐漸扮演重要的角色，因 為模擬計算的結果不僅可以得到與實驗相同或一致性趨勢的結果，對於了 解有機半導體材料的光電特性具有相當重要的價值，除了能有效的了解材 料電子結構對物理與化學機制的影嚮，進而解釋相關實驗的物理化學機 制，並能預測新的材料特性進而縮短研發時程，節省錯誤嘗試的時間與金 錢。我們計算應用於 OLED 的有機半導體材料的紅外光振動光譜、單重態 及三重態能隙、Stokes Shift 等都與實驗有相當一致的結果，我們更進一步 由分子軌域電荷密度分佈探討對載子遷移率的影嚮以及在元件結構中的光 電特性，並藉由比較基態與激發態的結構變化更了解 Stokes Shift 的物理機 制，對於目前相當重要的磷光主體材料的研究，我們從計算三重態能隙發 現具有潛力的新材料方向。
我們也開發出高效率並且高穩定性的倒置式下發光型 OLED，可搭配 非晶矽薄膜電晶體製作大尺寸的有機發光顯示器，對於產業發展極具貢 獻，雖然下發光型的開口率比上發光型低，但是我們製作的 IBOLED 元件 效率比典型 OLED 高出許多，並且應用在大尺寸面板時開口率的影嚮就不 是這麼重要了，在本論文開發的白光 IBOLED 元件效率高達 13.0 cd/A、
10.6 lm/W，並且元件操作壽命在初始亮度 400 cd/m2 下可達 34,000 小時，
並且光色不會隨操作時間而有改變，研究成果對於未來大尺寸全彩有機發 光顯示器之應用，或是省電照明之發展皆具有相當重要的貢獻，研究成果
除了在 2006 年國際顯示器研討會口頭報告發表，也獲得光電通訊國際研 討會的最佳學生論文獎，除了透過產學合作計畫由華映申請專利中，並已 發表數篇國際期刊，研究成果相當卓越。
展望未來，使用有機半導體材料的元件除了有機發光二極體、有機薄 膜電晶體和有機太陽能電池等，有機半導體材料還有許多的發展空間和未 知領域，藉由第一原理計算不僅可解釋現有實驗結果，更能加速新材料研 發的時程與發展。雖然受限於 OLED 量產的良率與成本，OLED 顯示器的 市場佔有率仍然遠低於 LCD，但是在未來大尺寸 OLED 的開發下，OLED 面板的輕、薄以及可撓曲的競爭優勢，OLED 成為顯示器主流技術之一仍 然是指日可待的。另外在省電照明方面由於無機 LED 是點光源，而 OLED 的面光源優勢也是相當令人期待的，因此高效率白光 OLED 的研究仍然是 相當重要的趨勢。
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附錄一：本論文研究成果發表
期刊論文
1. Ta-Ya Chu, Jenn-Fang Chen, Szu-Yi Chen, Chin H. Chen “Comparative Study of Single and Multi-Emissive Layers in Inverted White Organic Light-Emitting Devices”, Appl. Phys. Lett. 89, 113502 (2006)
2. Ta-Ya Chu, Jenn-Fang Chen, Szu-Yi Chen, Chao-Jung Chen, Chin H.
Chen “Highly Efficient and Stable Inverted Bottom-Emission Organic Light Emitting Devices”, Appl. Phys. Lett. 89, 053503 (2006)
3. Szu-Yi Chen, Ta-Ya Chu, Chien-Ying Su, Jenn-Fang Chen, Chin H.
Chen “Stable Inverted Bottom-Emitting Organic Electroluminescent Devices with Molecular-Doping and Morphology-Improvement”, Appl.
Phys. Lett. 89, 053518 (2006)
4. Ta-Ya Chu, Jenn-Fang Chen, Szu-Yi Chen, Chin H. Chen “Ultra-Thin Electron Injection Layer on ITO Bottom Cathode for Highly Efficient Inverted OLED”, Jpn. J. Appl. Phys. 45, 4948 (2006) (SCI)
5. Ta-Ya Chu, Yao-Shan Wu, Jenn-Fang Chen, Chin H. Chen
"Characterization of Electronic Structure of Aluminum(III)
bis(2-methyl-8- quninolinato)-4-phenylphenolate (BAlq) Host Molecule for Phosphorescent Organic Light Emitting Devices" Chem. Phys. Lett.
404, 121 (2005)
6. Ta-Ya Chu, Meng-Huan Ho, Jenn-Fang Chen, Chin H. Chen “Ab initio Molecular Orbital Study of 1,3,5-Triazine Derivatives for
Phosphorescent Organic Light Emitting Devices” Chem. Phys. Lett. 415, 137(2005)
7. 朱達雅, 何孟寰, 陳金鑫 “有機光電材料之電腦模擬計算與分 析—OLED應用”, 光學工程 94, 33 (2006)
會議論文
Oral presentation:
1. Ta-Ya Chu, Szu-Yi Chen , Jenn-Fang Chen and Chin H. Chen “Highly efficient of White Organic Light-Emitting Devices” The 11th
OptoElectronics and Communications Conference (OECC) (2006) (Student Paper Award)
2. Ta-Ya Chu, Szu-Yi Chen, Chao-Jung Chen, Jenn-Fang Chen, Chin H.
Chen, Highly Efficient and Stable Inverted Bottom-Emittion Organic Light Emitting Devices, SID International Symposium, Seminar, and Exhibition, (SID’06) Digest paper p29.2 San Francisco, USA, June 4-9 (2006)
3. Ta-Ya Chu, Szu-Yi Chen, Jenn-Fang Chen, Chin H. Chen, “Effective Structure of Electron Injection from ITO Bottom Cathode for Inverted OLED” International Meeting on Information Display (IMID’05) Digest paper p.972 (2005) Seoul, Korea, July 19-23
4. Ta-Ya Chu, Jenn-Fang Chen, Chin H. Chen, “Organic Semiconductor Study by First Principle Calculation” Workshop on First-Principles Computational Materials Physics, Chi-Tou, Taiwan, July 27-29 (2005)
Poster:
5. Szu-Yi Chen ,Ta-Ya Chu, Chao-Jung Chen, Jenn-Fang Chen and Chin H.
Chen ” High-Efficiency Inverted Transparent Blue
Organic Light-Emitting Devices” International Meeting on Information Display (IMID’06) Seoul, Korea, August 22-25, 2006
6. Ta-Ya Chu, Szu-Yi Chen, Jenn-Fang Chen, Chin H. Chen “Color Stable and Efficient White Organic Electroluminescent Device with Single
Emitting Layer” The 6th International Conference on Electroluminescence of Molecular Materials and Related Phenomena (ICEL-6), Hong Kong, August 7-10, 2006
7. Szu-Yi Chen ,Ta-Ya Chu, Jenn-Fang Chen and Chin H. Chen “Highly Efficient of Inverted OLED With N-doped Electron Injection Layers” , The 11th OptoElectronics and Communications Conference (OECC) Kaohsiung, July 3-7, 2006
8. Ta-Ya Chu, Szu-Yi Chen, Jenn-Fang Chen, Chin H. Chen, “Reducing Electron Injection Barrier between Indium-Tin Oxide and Organic Material—Application in High-Efficiency Inverted Organic
Light-Emitting Devices”, Taiwan Display Conference (TDC), Taipei, June 15-16, 2006
9. Meng-Huan Ho, Chia-Ming Chang, Ta-Ya Chu, Chin H. Chen, Highly Efficient Blue Organic Electroluminescent Devices, SID International Symposium, Seminar, and Exhibition, (SID’06) Digest paper p29.2 San Francisco, USA, June 4-9, 2006
10. Ta-Ya Chu, Meng-Huan Ho, Yao-Shan Wu, Jenn-Fang Chen and Chin H. Chen “Organic Electroluminance materials study by computational simulation” The Fourth International OLED and PLED Workshop, Taipei, November 25-26, 2005 (Best Poster Award)
11. Ta-Ya Chua, Meng-Huan Hob, Jenn-Fang Chena, Chin H. Chenc* " Ab initio Molecular Orbital Calculation of 1,3,5-Triazine Derivatives as Hosts for Phosphorescent Organic Light Emitting Devices" International
Display Manufacturing Conference (IDMC'05), Taipei, February 21-24, 2005
12. Meng-Huan Ho, Yao-Shan Wu, Ta-Ya Chu*, Jenn-Fang Chen* and Chin H. Chen** "Stilbene-Based Materials for Blue Organic Light Emitting Devices" International Display Manufacturing Conference (IDMC'05) 2005/2/21-24, Taipei, February 21-24, 2005
13. Meng-Huan Ho, Yao-Shan Wu, Shih-Feng Hsu, Ta-Ya
Chu*, Jenn-Fang Chen* and Chin H. Chen** "Novel Host Materials for Phosphorescent Organic Light Emitting Devices" International Display Workshop (IDW '04) Fukuoka, Japan, December, 2004
14. 朱達雅1*, 鄭榮安2 , 陳金鑫3 , 陳振芳1 "NPB分子結構與軌域能階之 第一原理計算分析與研究" Taiwan Display Conference (TDC '04), Taipei, February, 2004