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时间:2020-03-26
《有机场效应材料氟化噻吩并四硫富瓦烯衍生物的电荷传输性质.pdf》由会员上传分享,免费在线阅读,更多相关内容在行业资料-天天文库。
1、物理化学学报(WuliHuaxueXuebao)MavActaPhys.-Chim.Sin.,2010,26(5):1423—1428l423【Article】www.whxb.pku.edu.cn有机场效应材料氟化噻吩并四硫富瓦烯衍生物的电荷传输性质阚玉和,。,吴凯z朱玉兰,,侯丽梅1,2苏忠民(江苏省低维材料化学重点建设实验室,淮阴师范学院化学化工学院,江苏淮安223300;延边大学理学院化学系,吉林延吉133002;。东北师范大学化学学院,长春130024)摘要:噻吩并四硫富瓦烯(1TrF)衍生物在有机场效应材料方面有较大的应用前景.应用密度泛函理论B3LYP泛函在
2、6-31G(d,p)基组水平上计算了系列氟取代扩展噻吩并四硫富瓦烯衍生物(c2FT、t2FT及4Fr)的轨道能级、电离能(IP)、电子亲和势(EA)和重组能(A).在此基础上,进一步计算二聚体的迁移率,评估了载流子传输能力,并讨论取代位置和堆积方式对电荷传输性质的影响.计算结果表明,氟取代位置对二噻吩并四硫富瓦烯(DT—TTF)衍生物迁移率及电荷传输性质的影响较小,却有效降低了给电子能力.计算结果对设计和合成高效稳定的光电功能材料具有指导意义.关键词:密度泛函理论;有机场效应晶体管;四硫富瓦烯杂环衍生物;重组能;迁移率中图分类号:O641;0649ChargeTransf
3、erPropertiesofFluorine-Functi0nalizedThieno—TetrathiafulvaleneasOrganicField-EffectMaterialsKANYu—He’。'WUKaiZHUYu—Lan。’HOULi—MeiSUZhong—Min。,(JiangsuProvinceKeyLaboratoryforChemistryofLow—DimensionalMaterials,SchoolofChemistryandChemicalEngineeringHuaiyinNormalUniversity,Huaian223300,Jian
4、gsuProvince,P.R.China;2DepartmentofChemistry,CollegeofScience,YanbianUniversity,Yanji133002,JilinProvince,P.R.China;3FacultyofChemistry,NortheastNormalUniversity,Changchun130024,P.R.China)Abstract:Thieno—tetrathiafulvalenederivativesshowgreatpotentialforuseasorganicfieldeffectmaterials.We
5、investigatedtheorbitalenergylevels,ionizationpotentials(IP),electronafinities(EA),andthereorganizationenergy(A)ofaseriesoffluoridesubstitutedthieno-tetrathiafulvalenederivatives(c2FY,t2FT,andaFT)usingdensityfunctionaltheoryattheB3LYP/6—31G(d,p)leve1.We.therefore.calculatedthecartiermobili
6、tiesoftheirdimerstoinvestigatetheirchargetransportproperties.Furthermore,theeffectsofsubstituentpositionandthestackingmodeonthechargetransportcharacteristicswerealsodiscussed.Resultsshowthatthesubstituentpositionoffluorineatomslightlyaffectsthemobilityofthedithieno—te~athiafulvalenederiva
7、tives,andthatfluorinationlowerstheirelectron—donatingabilities.Thesecalculationsarehelpfulforthedesignandsynthesisofpotentiallyphotoelectricfunctionalmaterialswithhighperformanceandstability.KeyWords:Densityfunctionaltheory;Organicfieldeffecttransistor;Tetrathiafulv
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