博碩士論文 982203055 完整後設資料紀錄

DC 欄位 語言
DC.contributor化學學系zh_TW
DC.creator譚俊瑞zh_TW
DC.creatorChun-jui Tanen_US
dc.date.accessioned2011-7-27T07:39:07Z
dc.date.available2011-7-27T07:39:07Z
dc.date.issued2011
dc.identifier.urihttp://ir.lib.ncu.edu.tw:444/thesis/view_etd.asp?URN=982203055
dc.contributor.department化學學系zh_TW
DC.description國立中央大學zh_TW
DC.descriptionNational Central Universityen_US
dc.description.abstract本研究使用電子密度泛函理論 (Density Functional Theory, DFT) 計算一系列新型太陽能染料分子。我們探討染料分子在質子化、去質子化,以及吸附於 (TiO2)10 cluster 三種不同狀態下的基態結構、分子軌域 (frontier molecular orbitals)、能階與吸收光譜。在結構分析的部分,分析triphenylamine, fluorene, thiophene, benzene 及 EDOT 等芳香環,其兩兩之間的共軛性;結果顯示,thiophene 及 EDOT 具有比 benzene 更好的共軛性。 另外,本研究也利用 time-dependent density functional theory (TD-DFT) 模擬出與實驗相當吻合的吸收光譜,判斷此系列有機染料分子是以質子化的狀態存在於溶劑中。當染料吸附至 (TiO2)10 cluster 時,無論是計算或實驗(吸附於 TiO2 薄膜)得到的吸收光譜,其吸收位置都比在 THF 溶劑下藍位移(> 30 nm);造成此一現象的原因,由結構分析推測,可能是由於 carboxylic groups 接到 (TiO2)10 cluster 時, carboxylic groups 與鄰近分子結構的共軛性變差。此研究也分析染料分子在照光激發前後的電子密度分佈在各個芳香環及 anchor 的變化,結果顯示分子受光激發後,電子的確由 donor 端向 acceptor/anchor 端傳遞,因而推測此系列染料分子有潛力能夠應用於染料敏化太陽能電池。 zh_TW
dc.description.abstractThe ground state molecular structure, frontier molecular orbitals, energy levels, intramolecular charge transfer and absorption spectra of several newly synthesized solar-cell dye sensitizers are studied using density functional theory. The properties of these dye sensitizers are investigated under three different molecular states, protonated, deprotonated and adsorbed on (TiO2)10 cluster. Geometrical analysis summarizes the degree of conjugation of two aromatic rings such as triphenylamine, fluorene, thiophene, benzene and EDOT. Results show the thiophene and EDOT are more effective ?-conjugated spacers than benzene ring. Time-dependent density functional theory calculations show the simulated absorption spectra are excellent agreement with experimental spectra when the dye sensitizers are at their protonated states in solution. Upon adsorbing on TiO2 cluster, calculations as well as experiments show the absorption spectra are blue-shifted in relative to those in THF solution. These results are arisen from the de-conjugation of carboxylic groups when they are attached to (TiO2)10 cluster derived from geometrical analysis. The electron density difference analysis show the photoexcitation transfers the electron density on the electron-donating moiety to the acceptor/anchoring side allowing these dyes to be effective and potential in the dye-sensitized solar cell applications. en_US
DC.subject染料敏化太陽能電池zh_TW
DC.subject金屬錯合物zh_TW
DC.subject有機染料zh_TW
DC.subjectCPDTen_US
DC.subjectThiopheneen_US
DC.subjectFluoreneen_US
DC.subjectCarbazoleen_US
DC.subjectDye-Sensitized Solar Cellen_US
DC.subjectOrganic Dyeen_US
DC.subjectRuthenium Complexen_US
DC.subjectTriphenylamineen_US
DC.title染料敏化太陽能電池吸光性質的計算研究zh_TW
dc.language.isozh-TWzh-TW
DC.titleTheoretical Investigation of the Correlation between Molecular Structure and Absorption Spectrum of Solar-Cell Dye Sensitizersen_US
DC.type博碩士論文zh_TW
DC.typethesisen_US
DC.publisherNational Central Universityen_US

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