本研究旨在以密度泛函理論(density functional theory, DFT)原理與方法，模擬三族氮化物(Ⅲ-N族)半導體材料不同大小量子點之材料特性與光電性質做微觀分析及理論預測，並同時以光學測試驗證其正確性。
半導體材料特性在發光二極體研究中扮演著重要的角色，本論文主要在研究Ⅲ-N族半導體量子點之光學及材料特性，首先從微觀的角度開始出發，根據二元及三元三族氮化物(Ⅲ-N族)半導體材料─氮化鎵(GaN)n、氮化銦鎵(InxGa1-xN) 的纖維鋅礦(wurtzite)結構，分別建立各不同大小的clusters與量子點分子模型，計算結構最佳化、分子間之振動頻率、單點能量，再將模擬出來之結果進行分析，最後得到所需要的能隙 (band gap)、結合能(binding energy)、態密度函數(DOS)、紫外線可見光光譜(UV/Vis spectrum)。
在激發態部份，針對各個不同量子點(GaN)n之n值，進行激發態能量及其結構最佳化、計算螢光激發光譜及螢光發射光譜(fluorescence spectrum)、史托克位移(Stokes shift)、及溶劑效應下的各種n值情況之光學特性及電性，希望能可以作為奈米尺度下三族氮化物(Ⅲ-N族)特性的一個參考依據，期望能分析出符合實驗值量子點大小的模型，預測三族氮化物(Ⅲ-N族)量子點之實驗結果。

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