異質接面太陽能電池材料-雙卟啉衍生物之理論計算探討

Theoretical Studies on the Electronic Structures and Photophysical Properties of the Diporphyrin Derivatives for the Bulk Heterojunction Solar Cell Material

蔡明佳(Ming-Jia Tsai)

指導教授 ： 王伯昌

淡江大學/理學院/化學學系碩士班/碩士(2012年)

https://doi.org/10.6846/TKU.2012.00640

摘要

卟啉(Porphyrin)因具有良好的光和熱穩定性，吸收光譜的波段範圍廣泛。在可見光範圍內具有許多獨特的物理性質與化學性質，一直都是熱門的(BulkHeterojunction, BHJ)太陽能電池之電子予體材料。本篇主要探討四種不同連結基的Diporphyrin衍生物，其中間連結基分別為Phenylene、Carbazolylene、Fluorenylene、Anthracene，分別為PDP、CDP、FDP、ADP。利用理論計算的分法分析它們的相關性質，如結構、能隙與吸收光譜...等，之後再加入C60作為電子受體，計算出摻混後之結構、能隙與吸收光譜表現，試圖找出低EHOMO值與吸收光譜範圍較廣的電子予體，以便於提升BHJ太陽能電池的(Open CircuitVoltage, Voc)。經由計算所得結果，討論Diporphyrin衍生物的相關性質，最後再比較加入C60之後的變化。主要先以結構分析其兩面角、鍵長與鍵角，觀察是否不同的連結基會造成不同的影響以及加入C60後的變化，接著比較EHOMO、ELUMO與能隙大小，最後再比較吸收光譜。其結果發現ADP在加入C60前後，其EHOMO值與吸收光譜範圍都有不錯的表現，對於BHJ有機太陽能電池也許是一個具有潛力的發展性材料。

關鍵字

異質接面太陽能電池

並列摘要

Porphyrin has a good thermal and light stability, which has a wide range of
absorption spectra. In the visible range, it has many unique physical and chemical
properties, which has the potential to be applied in BHJ (Bulk Heterojunction) solar cell material. In this study, we focused on four different link-based Diporphyrin derivatives, which link-based were Phenylene, Carbazolylene, Fluorenylene and Anthracene (PDP,CDP, FDP, and ADP). We used a theoretical calculation methods to analysis the electronic and photophysical properties of diporphyrin derivatives, such as structure, energy gap and absorption spectra, ... etc. We also considered the electronic and photophysical properties of the mixing structures which consist of the different diporphyrin derivatives (electron donor) and C60 (electron acceptor). Then, we tried to find the electron donor, which has a relative lower EHOMO value and a larger absorption spectrum range, in order to enhance the BHJ solar cell Voc (Open Circuit Voltage).

In this study, We discussed the dihedral angle, bond length and bond angle of these
diporphyrin derivatives, and investigated the influence of different π conjugation linker for the diporphyrin derivatives and diporphyrin derivatives/C60. We also compared the EHOMO,ELUMO and energy gap with these system. The calculation results exhibit that ADP is betterthan other diporphyrin derivatives and may be a potential material which applied in the BHJ solar cells.

並列關鍵字

Diporphyrin ； BHJ Solar cell ； EHOMO ； DFT ； B3LYP

參考文獻

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