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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/51837

    Title: 異質接面太陽能電池材料 : NMFP衍生物之理論計算探討
    Other Titles: Theoretical studies on the electronic structures and photophysical properties of the n-methyle-3, 4-fulleropyrrolidine derivatives for the bulk heterojunction solar cell material
    Authors: 謝韋毅;Hsieh, Wei yi,
    Contributors: 淡江大學化學學系碩士班
    Keywords: 太陽能電池材料;光電轉換效率;連結基;NMFP;BHJ Solar Cell;LUMO;SIESTA;DFT;B3LYP
    Date: 2010
    Issue Date: 2010-09-23 16:12:23 (UTC+8)
    Abstract: 以不同的連結基及不同的推電子基修飾NMFP,設計出不同的電子受體分子,接著利用理論計算的方法分析他們的相關性質,如能隙、光譜…等,研究連結基與推電子基對分子造成的影響,試圖找出具有高LUMO值或低能隙的電子受體,以提升BHJ太陽能電池的光電轉換效率。
    In this study, NMFP has been modified by different linkers and electron-donating groups to design a series of electron acceptor for BHJ (Bulk Heterojunction) solar cell fabrication. The optoelectronic properties of these designed electron acceptor, like band gap and UV-Vis spectra et al, have been characterized according to theoretically calculation. The effects from linkers and electron-donating groups to electron acceptor have been studied to design the electron acceptor of high LUMO (Lowest Unoccupied Molecular Orbital) or low band gap for enhancement of the efficiency of BHJ solar cell.
    The results have demonstrated the linker with higher chain length has higher HOMO and the lower LUMO. Thus the Eg energy level has been also decreased. Due to the decreasing of Eg energy level, the major molecular orbital contribution of S0 to S1 was concentrated on the HOMO to LUMO transition. Compare to the compounds without linker modification, red shift and broadening of absorbance have been observed in the spectra of those electron acceptor modified by the designed linkers.
    NMFP-L1 and NMFP-L3 are expected that they are suitable for developing so they were picked to be analyzed more. After combining with electron donors, the largest absorbed wavelengths of NMFP-L1 and NMFP-L3 had red shifts. Among these eight compounds, the surface of N-L3-D1 was the most planar, N-L3-D2 had the highest LUMO, N-L1-D4 had the lowest Eg, and N-L1-D2 was fine generally.
    Appears in Collections:[化學學系暨研究所] 學位論文

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