أعضاء هيئة التدريس - جامعة بنها
PEDOTs–PCnBMs polymer–fullereneBHJsolarcells: Quantum mechanicalcalculationsofphotovoltaic and photophysicalproperties
Nano Energy(2012) 1, 608–623 • 2012
معلومات البحث
المؤلفون
A.S. Shalabin, S.AbdelAal,M.M.Assem
الكلمات المفتاحية
Not Available
المجلة العلمية
Nano Energy(2012) 1, 608–623
الناشر
Not Available
المجلد
Not Available
العدد
Not Available
الصفحات
Not Available
publication.type
International
رابط البحث
Not Available
المواد المرفقة
Not Available
الملخص
The bandgaps,geometries,electronicstructures,polarizabilities,hyperpolarizabilities,dipole
moments, UV–visible,IR, 1H and 13C NMRofpoly(3,4-ethylenedioxythiophene)(PEDOT)andits
fluorine derivatives—Cn and [6,6] phenylCn butyric acidmethylesters(PCnBMs) bulk
heterojunction (BHJ)solarcellsareinvestigatedbyusingdensityfunctionaltheory(DFT)and
time-dependant densityfunctionaltheory(TD-DFT)calculations.Weaimtooptimizethe
performance ofthesesolarcellsbyalteringthefrontierorbitalenergygapsofpolymersand
fullerenes. Thiswasdonebyfunctionalizingthepolymersbackboneswithelectronwithdrawing
fluorines step-bystep,andbyaddingphenylbutyricacidmethylestertothebuckminsterC60
and C70 fullerenes. Thetheoreticaldatawerecomparedwiththeavailableexperimentaldata.
Based onthestrategyofreducingthebandgaps,thetrifluoroderivativeofPEDOT–buckminster
C70 fullerene blend(outof24blends)wasfoundtobethebestcandidateforpowerconversion
efficiency (PCE).Theadditionoffluorineatomstothepolymerbackboneiseffectivein
lowering bothHOMOsandLUMOs.Conformationalanalysisconfirmsthatthecoplanarproper-
tyof thiophenepolymersarenotdestroyedbytheincorporationoffluorineatoms.Whilestrong
localization ofHOMOsoccursonthePEDOTdonorsubunits,strongdelocaliztionofLUMOs
occurs onthebridgesbetweenthesubunits,provingtheflowoftheelectrondensityalongthe
polymer backbone.Thepolarizabilityterm bxxx and dipolemoment mx increase withincreasing
the powerconversionefficiency.Theabsorptionbandthatcorrespondstothemaximum
coefficient ofthePEDOTinvacuumismarginallyshiftedundertheeffectofincorporating
fluorines. VibrationalanalysisshowsthatfunctionalizingPEDOTleadstoamoreconjugated
polymer backboneandenhancesthechargetransfertoanacceptor.Thepowerconversion
efficiency ofthesolarcellincreaseswithincreasingthechemicalshiftsoftheconstituentC,H,
and Oatoms.
moments, UV–visible,IR, 1H and 13C NMRofpoly(3,4-ethylenedioxythiophene)(PEDOT)andits
fluorine derivatives—Cn and [6,6] phenylCn butyric acidmethylesters(PCnBMs) bulk
heterojunction (BHJ)solarcellsareinvestigatedbyusingdensityfunctionaltheory(DFT)and
time-dependant densityfunctionaltheory(TD-DFT)calculations.Weaimtooptimizethe
performance ofthesesolarcellsbyalteringthefrontierorbitalenergygapsofpolymersand
fullerenes. Thiswasdonebyfunctionalizingthepolymersbackboneswithelectronwithdrawing
fluorines step-bystep,andbyaddingphenylbutyricacidmethylestertothebuckminsterC60
and C70 fullerenes. Thetheoreticaldatawerecomparedwiththeavailableexperimentaldata.
Based onthestrategyofreducingthebandgaps,thetrifluoroderivativeofPEDOT–buckminster
C70 fullerene blend(outof24blends)wasfoundtobethebestcandidateforpowerconversion
efficiency (PCE).Theadditionoffluorineatomstothepolymerbackboneiseffectivein
lowering bothHOMOsandLUMOs.Conformationalanalysisconfirmsthatthecoplanarproper-
tyof thiophenepolymersarenotdestroyedbytheincorporationoffluorineatoms.Whilestrong
localization ofHOMOsoccursonthePEDOTdonorsubunits,strongdelocaliztionofLUMOs
occurs onthebridgesbetweenthesubunits,provingtheflowoftheelectrondensityalongthe
polymer backbone.Thepolarizabilityterm bxxx and dipolemoment mx increase withincreasing
the powerconversionefficiency.Theabsorptionbandthatcorrespondstothemaximum
coefficient ofthePEDOTinvacuumismarginallyshiftedundertheeffectofincorporating
fluorines. VibrationalanalysisshowsthatfunctionalizingPEDOTleadstoamoreconjugated
polymer backboneandenhancesthechargetransfertoanacceptor.Thepowerconversion
efficiency ofthesolarcellincreaseswithincreasingthechemicalshiftsoftheconstituentC,H,
and Oatoms.