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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/102121

    Title: D-π-A-π-D型異質接面太陽能電子予體材料之理論計算探討
    Other Titles: D-π-A-π-D type of electron donor molecules for bulk heterojunction solar cells materials : theoretical investigations
    Authors: 謝淳安;Hsieh, Chun-An
    Contributors: 淡江大學化學學系碩士班
    王伯昌;Wang, Bo-Cheng
    Keywords: 太陽能電池;理論計算;DFT;BHJ;Gaussian;Solar Cells
    Date: 2014
    Issue Date: 2015-05-04 09:47:57 (UTC+8)
    Abstract: 設計不同的電子受體片段、電子予體片段和π共軛連結基組合成應用於異質接面太陽能電池材料之四個系列共28個的D-π-A-π-D形式電子予體分子,接著利用理論計算的方法(DFT/B3LYP/6-31G(d)、DFT/BHandHLYP/6-31G(d))分析分子的結構、電子特性、吸收光譜、光捕獲效益、電洞重組能、分子軌域分析等數據,探討不同予體片段對於分子的影響,並且搭配文獻所提供的實驗值,進而找出較為適合作為異質接面太陽能電池材料的分子,供實驗學者參考。
    In this study, we designed four types of electron-donating molecules (D-π-A-π-D) applied in bulk heterojunction solar cells, which consisted of different kind of electron donating fragments, electron accepting fragments and π-conjugated linkers. We selected the DFT/B3LYP/6-31G(d) and TD-DFT/ BHandHLYP/6-31G(d) method to investigate the structure (selected bond lengths and dihedral angles), electronic (energy of HOMO, LUMO and energy different between HOMO and LUMO), optical properties (calculated absorption spectrum, related oscillator strength, related molecular transitions), and photovoltaic properties (hole reorganization energy, light harvesting efficiencies) and pDOS analysis for HOMO and LUMO.
    According to calculation results, designed D-π-A-π-D molecules composed exhibit well electronic properties and optical properties. Among these molecules, the D-π-A-π-D molecules which used DCPT or MDTP to be the electron-donating fragment have the better performance which compared with other molecules.
    Appears in Collections:[Graduate Institute & Department of Chemistry] Thesis

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