本研究旨在以分子動力學(Molecular Dynamics)理論與方法，模擬光電化學太陽電池(Photoelectrochemical Solar Cells)電解質擴散率的微觀性質，並以自製光電化學太陽電池為例，計算與實驗驗証其中離子液體在自由層及多孔層之離子擴散率。
在染料敏化太陽電池中，染料分子被光子激發產生電子，電解質氧化還原速率，離子擴散速率以及離子導電性能等均會對整體發電效率有很大的影響。因此，研究內容從微觀的角度開始出發，首先建立奈米尺度的電解質模型，並利用量子力學－Austin Model 1，計算電解質中的分子與離子之分子結構及電荷分布狀態，將模擬出來的結果以統計熱力學的方式進行分析，得到所需要的擴散係數。另一方面，本研究建立二氧化鈦分子結構，模擬電解質在二氧化鈦奈米孔洞中的傳輸現象，得到在不同孔隙率下的電解質擴散係數，並分析孔隙率對於離子擴散性的影響。
本研究亦使用旋轉電極量測電解質溶液之極限電流，藉以換算得到擴散係數，並將模擬所得到的結果與實驗進行比較，以驗證模擬的正確性。由於擴散率是決定光電化學太陽電池效率的主要關鍵性質之ㄧ，因此，本研究主要針對不同濃度與溫度的條件下進行模擬，找出最佳化的電解質成分與操作溫度，並分析電解質濃度與離子導電率的關係，以達到光電化學太陽電池最佳性能。最後，以自行製作光電化學太陽電池，使用太陽光模擬器，於標準狀態下量測其效率，以了解電池整體的發電性能。

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