|摘要: ||此篇論文的染料敏化太陽能電池有機光敏化劑是以星型的系統(EDG1)2-EDG2-π-EWG來設計，探討置換不同予體片段EDG1、EDG2及受體片段EWG所產生的效應，並使用DFT/B3LYP計算方法搭配6-31G(d)的基底函數進行計算，且皆有實驗值來輔助計算值的可靠性。在不同的EDG1系統中，推電子能力強的EDG1會使整體分子的 值上升、系統之自由能改變量變大、有較大的紅位移現象及有較長的分子半衰期。由結果得知在EDG2的TPA系列中，EDG1的PY是不錯的選擇，而在EDG2的DPBF系列中，EDG1 的DPP是不錯的選擇。而在不同的EWG系統中，拉電子能力強的EWG會使整體分子的 值下降、開路電壓下降。而當為有效電荷激發時，電子分佈會包含到錨定基團(Anchoring Group)，讓電子能有效傳到TiO2上。由結果得知在TPA與DPBF系列中，EWG的C是EWG不錯的選擇。|
In this study, we designed a series of metal-free dye-sensitized solar cell (DSSC) organic dyes with star-shaped system ((EDG1)2-EDG2-π-EWG), incorporating with different moiety, such as auxiliary electron-donating groups (EDG1), mainly electron-donating group (EDG2), π-conjugated linker moiety and electron-withdrawing groups (EWG). Our calculated results were calculated by the density functional theory (DFT/B3LYP) and time-dependent density functional theory method with 6-31G(d) basis set. Our calculated results exhibited a good agreement with experimental data. In different EDG1 system, the stronger auxiliary electron-donating groups can make an effect to influence the molecular to get higher EHOMO, large absorption wavelength, large the free energy change for the electron injection, and longer lifetime. These calculated results of designed molecules show that the TPA series of PY and the DPBF series of DPP have a better performance, and may be used as potential sensitizers in the DSSC application. In different EWG system, the stronger acceptor groups can make an effect to influence the molecular to get lower ELUMO, smaller open circuit voltage. Moreover, when the molecular transition configurations is effective charge transfer excitation, electron distribution extend to anchoring group of dye, electron will injected efficiently to TiO¬2. These calculated results of designed molecules show that the TPA and DPBF series of C have a better performance, and may be used as potential sensitizers in the DSSC application.