染料敏化太陽能電池(DSSC)之電子予體和π-共軛連結基效應的理論計算研究

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Title:	染料敏化太陽能電池(DSSC)之電子予體和π-共軛連結基效應的理論計算研究
Other Titles:	Theoretical studies of dye sensitizers solar cells of effects of electron donors and π-conjugated linker
Authors:	張紘瑋;Chang, Hung-Wei
Contributors:	淡江大學化學學系碩士班王伯昌
Keywords:	染料敏化太陽能電池;DSSC;TPA;D-π-A
Date:	2011
Issue Date:	2011-12-28 18:09:19 (UTC+8)
Abstract:	本論文探討四種不同的電子予體搭配四種不同的π-共軛連結基所形成無金屬有機染料分子中電子予體和π-共軛連結基所産生的效應。選擇DFT/B3LYP/6-31G為計算方法，在不同π-共軛連結基系統時，π -共軛連接基的長短與及π -共軛連接基上不同原子的共振能和電子傳遞的能力有相關，π -共軛連接基中共軛長度較長使得結構上電子的共軛性增加，而π -共軛連接基共振能較小者可使電子非定域化到電子受體有利於電子傳遞，由結果得知BT是個不錯的π -共軛連接基選擇; 不同電子予體系統時，D-π-A系統染料中有較強電子予體則會得較高HOMO值，電子予體BDMA推電子能力雖略差電子予體DTQ能隙上表現更優於電子予體DTQ。吸收光譜方面討論S0 → S1( H → L )和( H-1 → L )兩個主要的吸收波長，H → L吸收波長視為電子予體到電子受體分子內電荷轉移( ICT ) ; H -1 → L吸收波長為整個染料分子π-π的電子躍遷。電子予體BDMA為能隙值最低者且紅位移程度大和吸收光譜範圍廣，由此可知電子予體BDMA是個不錯的選擇。 This paper studies four different electron donors with four different π-conjugated linker formed metal-free organic dye molecules of effects of electron donors and π-conjugated linker. In this study used DFT/B3LYP/6-31G* method. In different π-conjugated linkers systems, the length of π-conjugated linkers and π-conjugated linkers connected different atomic resonance energy and electron transfer ability-related, π-conjugated conjugated length of the connection based on the electronic structure of a longer makes the conjugate increased, the π-conjugated linkers connection allows the resonance to smaller electronic delocalization of the electron acceptor is conducive to electron transfer from the results that BT is a good π-conjugated linker selection. In different electron donors systems, D-π-A dye in the system electronics to have a stronger electron donor will have a higher HOMO value,electron donor BDMA to push electronic electronic, although those with less ability to electron donor DTQ electronic energy gap on the performance of more than electronic to the electron donor DTQ. Absorption spectrum in the discussion S0 → S1 (H → L) and (H-1 → L) are two main absorption wavelength, H → L absorption into the electron donor as to the electron acceptor electronic intramolecular charge transfer (ICT); H -1 → L absorption wavelength of the dye molecules π-π * electronic transition. Electron donor BDMA as the lowest energy gap and the red shift of the absorption spectrum of large and wide, can be seen to electron donor BDMA is a good choice.
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