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標題: | 以拉曼光譜探究共軛高分子聚集行為 Scrutinizing Aggregation Behaviors of Conjugated Polymers with Raman Spectroscopy |
作者: | Yu-Bing Lan 藍鈺邴 |
指導教授: | 吳志毅(Chih-I Wu) |
關鍵字: | 共軛高分子,拉曼光譜,聚集,分子堆疊對位, Conjugated polymer,Raman spectroscopy,aggregation,polymer packing, |
出版年 : | 2021 |
學位: | 博士 |
摘要: | 共軛聚合物因其在軟性電子產品中的潛在應用而備受關注。然而,光電性能對功能分子的堆疊結構敏感。探測聚合物堆疊晶格常數依賴X 射線繞射,但是其無法解開晶格內結構細節。晚近使用光吸收和光致發光來探查共軛聚合物的聚集行為,未能進一步提供結構信息。本研究使用拉曼光譜通過振動特徵探測聚合物結構,研究典範共軛高分子P3HT 和複雜的低能隙高分子PBCN4 在降溫o-DCB中的聚集行為。 兩種高分子測得的拉曼光譜在很小的溫度範圍內表現出劇烈變化(光譜變窄和移動),對應於從孤立的無序狀態到有序聚集狀態的轉變。這種相變類型的行為已通過多尺度分子動力學模擬得到證實。在第一原理計算的幫助下,歸因了振動信號來源並確定堆疊組態的結構細節。這兩個成功的演示表明,拉曼光譜是揭密共軛聚合物聚集行為的強大工具,可應用於其他有機和生物系統。 Conjugated polymers have drawn great attention because of their potential applications in flexible electronics. The optoelectronic performance is however sensitive to their packing configuration. Characterizing polymer packing have relied on X-ray diffraction that is however unable to unravel packing details. Optical absorption and photoluminescence have been lately used to characterize the aggregation behavior of conjugated polymers, but fail to provide structural information. Raman spectroscopy, probing polymer structure via its vibrational signatures, is used in this study to study the aggregation behaviors of a prototype conjugated polymer—P3HT—and a complicated low-bandgap one—PBCN4—in o-DCB upon cooling. The acquired Raman spectra of both polymers exhibit drastic changes—spectral narrowing and shifting—within a small temperature range, corresponding to a transition from isolated, disordered state to orderly aggregated state. Such transition-typed behavior was confirmed with multi-scaled molecular dynamics simulation. With the help from first-principles calculation, the vibrational signatures were assigned and the packing configuration was identified. These two successful demonstrations show that Raman spectroscopy is a power tool to reveal the aggregation behaviors of conjugated polymers and can be applied to other organic and biological systems. |
URI: | http://tdr.lib.ntu.edu.tw/jspui/handle/123456789/50220 |
DOI: | 10.6342/NTU202100616 |
全文授權: | 有償授權 |
顯示於系所單位: | 光電工程學研究所 |
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U0001-0502202120595100.pdf 目前未授權公開取用 | 14.41 MB | Adobe PDF |
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