Theoretical study on the efficiency of new organic dyes based on (E)-2-(2-(thiophen-3-yl)vinyl)-1,1′-bipyrrole as dye-sensitized solar cell sensitizers  

作　　者：Mohammed Ouachekradi Mohammed Elkabous Yasser Karzazi 

机构地区：[1]Laboratory of Applied Chemistry and Environment,Faculty of Sciences,University Mohammed I,Oujda 60046,Morocco

出　　处：《ChemPhysMater》2024年第4期440-450,共11页化学物理材料（英文）

摘　　要：Dye-sensitized solar cells(DSSCs)have gained critical importance as a leading emerging photovoltaic technology for low-cost power generation due to their simple production,light weight,applicability to the development 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 using 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),diketopyrrolopyrrole(DPP)linked toπ-conjugated bridges such as styrene or thiophene.We calculated several parameters for each dye,including EHOMO,ELUMO,Egap,𝜆max,Eex,pen-circuit photovoltage(VOC),light harvesting efficiency(LHE),regeneration driving force(ΔGreg),electron injection driving force(ΔGinject),and excitation lifetime(𝜏)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 promising candidates for the generation of effective DSSC sensitizers,particularly M6,which contained a styrene-linked EDOT auxiliary donor group.

关 键 词：Bipyrrole DFT/TD-DFT DSSC Theoretical study Quantum modelling π-bridge 

分 类 号：TM914.4[电气工程—电力电子与电力传动]