| 摘要: | 本論文主要是探討Thienoisoindigo（TII）衍生物在D-A1-π-A2型染料上的電子予體(D)以及電子受體(A2)這兩個效應對於染料敏化太陽能電池（DSSC）的影響。使用B3LYP/6-31G（d）方法計算分子的最佳結構、CAM-B3LYP/6-31G（d）方法計算分子的電子性質、TD/BHandHLYP/6-31G（d）計算分子的光學性質。更換八種不同的電子予體片段(D)連接在相同的-TII-T-CA片段上探討予體效應。實驗結果發現，隨著電子予體(D)的平面性越好、推電子能力越強能使整體分子的EHOMO值越上升、ΔGinj.上升、最大吸收波長紅位移、u_normal上升，我們選擇DPA分子當作良好的電子予體片段。接續使用DPA-TII-T-分子片段搭配九個不同的電子受體片段(A2)探討受體效應。實驗結果發現，當接上拉電子能力較強的的電子受體片段(A2)時能使整體分子的ELUMO值下降、最大吸收波長紅位移、RLHE上升、u_normal上升、分子半衰期下降、使分子趨向於ICT的表現。有效電荷激發(ECTE)，則需要考慮到錨錠基團(-COOH)和電子受體(A2)之間的平面性與電子受體(A2)本身的拉電子能力，最後選擇-CA子當作良好的電子受體(A2)候選人在這一系列的討論當中。最後結合電子予體效應與電子受體效應我們選擇DPA-TII-T-CA分子當作良好的候選人應用在染料敏化太陽能電池（DSSC）上。
In this paper, we studies donor effect and acceptor effect for Thienoisoindigo (TII) derivatives at D-A1-π-A2 types Dye-sensitized Solar Cell (DSSC). We discuss dyes optimization structure by B3LYP/ 6-31G（d）method. The electronic properties was calculated by CAM-B3LYP/ 6-31G（d）method. The optical properties was calculated by TD/BHandHLYP/6-31G（d）method. First, we link eight different electron-donor (D) to same -TII-T-CA moiety to discuss donor effect. Acroding to the reasult, the electron-donor (D) has stronger doating ability and high planer between D and TII will cause the HOMO energy increase, the ΔGinj. increase, the maximum absorption wavelength red shift, u_normal increase. In this discussion, We chose DPA fragments to be a good electron-donor (D). Than, we link nine different electron-acceptor(A2) to same DPA-TII-T- moiety to discuss acceptor effect. Acroding to the reasult, the electron-acceptor (A2) has stronger withdrawing ability will cause the LUMO energy decrease, the ΔGinj. increase, the maximum absorption wavelength red shift, u_normal increase. RLHE increase, life-time decrease, leading dyes to be ICT performance. The ECTE needs to consider not only withdrawing ability of electron-acceptor (A2) but also the planarity between anchoring group (COOH) and electron-acceptor (A2). We chose CA fragments to be a good electron-acceptor (A2) in this part. Finily, combining with donor effect and acceptor effect, we choose DPA-TII-T-CA to be a good candidate in this paper. And giving a role to select a good candidate for D-A1-π-A2 type Dye-sensitized Solar Cell（DSSC）. |
