The global energy landscape is undergoing a profound transformation,driven by the urgent need to address environmental concerns and energy security.In recent years,alternative solar energy technologies have attracted ...The global energy landscape is undergoing a profound transformation,driven by the urgent need to address environmental concerns and energy security.In recent years,alternative solar energy technologies have attracted increasing interest and investment,and organic solar cells(OSCs)have emerged as promising alternatives to traditional silicon-based solar cells.In this study,a series of four Mi donor materials(i=1-4)incorporating triphenylamine with donor-acceptor-acceptor(D-A-A)configurations was developed.These materials were designed by modifying the acceptor portion of the reference molecule TPA-R by incorporating four different fragments containing sulfur heterocycles,selenophene,and thiadiazole.The electronic and optical properties of small electron donor materials(SEDMs)were explored through theoretical analysis using density functional theory(DFT)simulations at the B3LYP/def2-SVP level of theory to optimize the geometrical structures and the TD-CAM-B3LYP/6–31G(d,p)approach to predict the excitation behavior.The theoretical results were then compared with experimental data,revealing a high degree of agreement.All the designed compounds,M1–M4,showed prominent and broad absorption peaks in the visible spectra,ranging from 595 to 726 nm,with comparatively smaller energy gaps(E_(g))than the reference TPA-R.Excited-state analysis revealed that all the designed molecules exhibited a significantly high electron-hole transfer rate from the D moiety to the second A2 acceptor,indicating that modification of the first acceptor improves the charge transfer properties.To fully understand how the small donor molecules interact with the C70 acceptor,molecular dynamics(MD)was performed.展开更多
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...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.展开更多
基金the support of the Center for Doctoral Studies(CEDOC)at University Mohammed I。
文摘The global energy landscape is undergoing a profound transformation,driven by the urgent need to address environmental concerns and energy security.In recent years,alternative solar energy technologies have attracted increasing interest and investment,and organic solar cells(OSCs)have emerged as promising alternatives to traditional silicon-based solar cells.In this study,a series of four Mi donor materials(i=1-4)incorporating triphenylamine with donor-acceptor-acceptor(D-A-A)configurations was developed.These materials were designed by modifying the acceptor portion of the reference molecule TPA-R by incorporating four different fragments containing sulfur heterocycles,selenophene,and thiadiazole.The electronic and optical properties of small electron donor materials(SEDMs)were explored through theoretical analysis using density functional theory(DFT)simulations at the B3LYP/def2-SVP level of theory to optimize the geometrical structures and the TD-CAM-B3LYP/6–31G(d,p)approach to predict the excitation behavior.The theoretical results were then compared with experimental data,revealing a high degree of agreement.All the designed compounds,M1–M4,showed prominent and broad absorption peaks in the visible spectra,ranging from 595 to 726 nm,with comparatively smaller energy gaps(E_(g))than the reference TPA-R.Excited-state analysis revealed that all the designed molecules exhibited a significantly high electron-hole transfer rate from the D moiety to the second A2 acceptor,indicating that modification of the first acceptor improves the charge transfer properties.To fully understand how the small donor molecules interact with the C70 acceptor,molecular dynamics(MD)was performed.
文摘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.
