本篇論文利用理論計算方法中的密度泛函理論(density function theory，DFT)，來探討Alq3分子及其取代後衍生物的各種電子性質。所討論的衍生物主要是先在Alq3分子4,5-位置上接上苯基(-Ph)，然後再接上各種推、拉電子基來做取代，來研究這些衍生物HOMO、LUMO、能隙和吸收波長。利用的推電子基包括-CH3、-OCH3、-NH2、-N(CH3)2，拉電子基包括-CN、-Cl、-F；並衍生在Alq3相同位置接上同為芳香族的雜環-C5H4N和-C4H3N2來做比較。接著使用DFT之B3LYP/6-31G*層級來計算這些Alq3分子及其衍生物的相關之電子軌域能量( HOMO，LUMO )與ΔEgap與吸收波長 。比照計算出來的數據與實驗值發現有相同的趨勢，如此ㄧ來，對於開發新的有機光電材料，可以先計算出欲開發材料的能隙，以減少資源的浪費及時間上的消耗。最終建立一系列Alq3衍生物能隙及吸收波長的系統，給予做實驗的科學家用來比對實驗結果，相互印證。 This thesis uses theoretical and computational methods is the density function theory (DFT) to predict various electronic properties of Alq3 and its derivatives. In this study, the ph was connected to the 4、5 position of Alq3 molecule and connect a series of electron donate (or withdraw) group on the ph further in order to investigate the influence of HOMO, LUMO, energy gap and absorption wavelength.
Receives using the density functional theory with B3LYP functional to calculated the orbital energies of HOMO, LUMO, energy gap(Egap), and absorption wavelengths of Alq3 and its derivatives. According to calculating result, the Egap has the same tendency with the experimental value. This study provides a sample and satisfying method which may be applied to design new materials and for the aim of reducing time consumption, we can calculate the energy gap of materials. It can be compared with experimental data. Finally, by constructing a system which contains the information of energy gap and absorption wavelengths effective method for scientist to confirm the results of experiment.
