查看更多>>摘要:Dye-sensitized solar cells(DSSCs)have gained critical importance as a leading emerging photovoltaic technol-ogy for low-cost power generation due to their simple production,light weight,applicability to the develop-ment of flexible photovoltaic devices,and use of abundant and inexpensive materials,including advantageous metal-free organic dyes.In this context,as a continuation of our work on DSSCs,a theoretical examination us-ing density functional theory(DFT)and time-dependent density functional theory(TD-DFT)was conducted to evaluate the photovoltaic performance of eight new organic dyes.Each dye contains an electron donor group((E)-2-(2-(thiophen-3-yl)vinyl)-1,1'-bipyrrole),an electron acceptor group(cyanoacrylic acid(CCA)),and four auxiliary donor/acceptor groups,i.e.,3,4-ethylenedioxythiophene(EDOT),furan/benzothiadiazole(BTZ),dike-topyrrolopyrrole(DPP)linked to π-conjugated bridges such as styrene or thiophene.We calculated several pa-rameters for each dye,including EHOMO,ELUMO,Egap,λmax,Eex,pen-circuit photovoltage(Voc),light harvesting efficiency(LHE),regeneration driving force(△Greg),electron injection driving force(△Ginject),and excitation life-time(r)to determine the photovoltaic efficiency of each dye.The results showed that the new dyes exhibited good performance and remarkable energy-conversion efficiencies.Additionally,all investigated dyes posed as promis-ing candidates for the generation of effective DSSC sensitizers,particularly M6,which contained a styrene-linked EDOT auxiliary donor group.