小分子有机硅单体N-(3-三甲氧基硅基乙基)乙二胺的有效蓝色发光.pdf

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1、物理化学学~(WuliHuaxueXuebao)MarchActaP．一Chim．Sin．2012，28(3)，733-738733[Article]doi：10．3866／PKU．WHXB20120I131、^r、)l，、v．whxb．pku．edu．cn小分子有机硅单体J『＼『-(3-三甲氧基硅基乙基)乙二胺的有效蓝色发光许邹明王玉霞戴鹏孔维权(中国科学院能量转换材料重点实验室，中国科学技术大学材料科学与工程系，合肥230026)摘要：详细研究了N-(3．三甲氧基硅基乙基)乙二胺(TMSEEDA)的电子结构、光物理性质以及热稳定性．通过密度泛函理论计算获得了基态和第一激发态的结构参数．计算

2、结果还表明在Si—O骨架内存在离域电子，这导致了长波长的吸收．在270nm紫外光的激发下，溶液和固态均能观察到一个宽且强的蓝色发射，其峰位于430nm，固态的强度高出纯物质5倍左右．在乙醇溶液中，发光强度随着TMSEEDA浓度的增大而增加，并在纯物质时达到最大值．这些结果说明TMSEEDA不存在浓度淬灭效应．我们提出了在SI-O骨架内电子离域和d-p订键模型来解释长波长吸收和蓝色发射．关键词：光致发光：密度泛函理论：d-p订键模型；淬灭：机制中图分类号：O641EficientBlueEmissionfromSmall-MoleculeOrganos-¨conMonomerN-(3-Trime

3、thoxysilylethy1)ethylenediamineXUZou-MingWANGYu-XiaDAIPengKONGWei—Quan(CASKeyLaboratoryofMaterialsforEnergyConversion，DepartmentofMaterialsScienceandEnglneering,UniversityofScienceandTechnologyofChina，Hefei23002~R．China1Abstract：＼／＼／einvestigatedtheelectronicstructure。photophysicalproperties．andther

4、malstabilityofN-(3-trimethoxysilylethy1)ethylenediamine(TMSEEDA)．TheoptimizedstructuralparametersinthegroundstateandfirstexcitedstatewereobtainedfrOmdensityfunctionaItheorycalculations．Theresultsshowedthattherewasprobably丌electrondelocalizationwithintheSi—Oskeleton．whichinducedthelongwavelengthabsor

5、ption．Abroadandjntenseblueemissionwithamaximumat430nmwasobsewedforboththesolutionandthesolidstatewith270nmexcitationatroomtemperature．Theabsorptionintensityforthesolidstatewasfive—timesthatofthepureTMSEEDA．FortheethanoIsolution．thephotoluminescenceintensityincreasedwithincreasingconcentrationofTMSEE

6、DAandreachedamaximumataconcentrationof1O0％．TheseresultssuggestthereiSnoconcentrationquenchingforTMSEEDA．AnacceptedmodeIofelectrondelocalizationandd-p~-bondingwithintheSi—Oskeletonwasappliedtoexplainthelongwavelengthabsorptionandblueemission．KeyWords：Photoluminescence；Densityfunctionaltheo~；d-p~-bond

7、ingmodel；QuenchingMechanism1IntrodUCtiOniclight—emittingdiodes(OLEDs)，～organicsolid—statelasers，zr-Conjugatedorganicmaterials，especiallythosecontainingorganicfluorescentsensor,。andorganicphotovoltaicc