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Rational design of a novel isoindigo-based conjugated terpolymer with panchromatic absorption and its application to polymer solar cells
摘要： In this study, a panchromatic absorptive conjugated terpolymer, BDTID-BDT3MT, is synthesized, which consists of electron-donating benzodithiophene (BDT), isoindigo (ID) as a strong electron-accepting unit, and methyl-3-thiophenecarboxylate (3 MT) as a weak electron-accepting unit. By combining these three monomers into the structure of a conjugated terpolymer, the absorption spectrum of BDTID-BDT3MT is induced to exhibit an unusually broad, strong, and uniform band in the wavelength interval from 300 to 750 nm, which helps achieving highly efficient light harvesting under solar illumination. The intriguing panchromatic absorption behavior of BDTID-BDT3MT was explained on the basis of theoretical calculations using simplified repeating units. Polymer solar cells (PSCs) based on BDTID-BDT3MT as a donating polymer and non-fullerene acceptors (e.g., ITIC-4F) exhibited a high power conversion efficiency (PCE) of 5.38%, high open circuit voltage (Voc) of 0.88 V, and short circuit current density (Jsc) of 13.74 mA/cm2, while PSCs based on ternary blend systems consisting of BDTID, BDT3MT, and ITIC-4F exhibited lower PCE and Jsc of 3.74% and 11.15 mA/cm2, respectively. The superior performance of PSCs based on BDTID-BDT3MT can be attributed to their high light harvesting efficiencies and relatively more favorable nano-phase film morphologies. Our results establish that BDT, ID, and 3 MT units serve as useful building blocks in the structure of conjugated terpolymers due to their remarkably broad panchromatic absorption band.
关键词： Panchromatic absorption,Terpolymer,Benzodithiophene,Isoindigo,Polymer solar cell
更新于2025-09-23 15:21:01
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Efficient Solar Cells based on Concerted Companion Dyes Containing Two Complementary Components: An Alternative Approach for Cosensitization
摘要： With the purpose to achieve panchromatic absorption for constructing efficient dye-sensitized solar cells (DSSCs), the cosensitization approach of using two dyes with complementary absorption has been developed with great success. However, this approach usually requires time-consuming optimization of a number of parameters for controlling the ratio and distribution of the two coadsorbed dyes on TiO2 film, which limits the potentials of this strategy. We herein report an alternative approach for developing efficient DSSCs by designing a class of “concerted companion dyes” with two complementary dye components linked covalently. Thus, a newly synthesized organic dye Z2 was linked to a recently reported doubly strapped porphyrin dye XW51 through flexible chains with various lengths to afford XW60?XW63. These dyes exhibit excellent absorption and efficiencies in the range of 8.8%-11.7%. Notably, upon coadsorption with chenodeoxycholic acid (CDCA), XW61 affords an impressive efficiency of 12.4%, a record for iodine electrolyte-based DSSCs, to the best of our knowledge. In addition, these dyes also exhibit the advantages of easy cell fabrication, simple optimization, as well as excellent photostability.
关键词： dye-sensitized solar cells,photovoltaic performance,concerted companion dyes,cosensitization,panchromatic absorption
更新于2025-09-23 15:19:57
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Rational design of visible light panchromatic absorption laser dye molecules: The first principle study
摘要： Laser dye molecules play an important role in tunable lasers due to enhancing the laser radiation intensity and increasing the laser adjustable range. The broad spectral bandwidth and visible light absorption allows for the evaluation of multiple fluorescence quenching mechanisms such as excition formation, photoinduced electron transfer, and excited-state proton transfer. A series of organic dye molecules (LD1-4、LA2-5、LU1-5、LV1-4、LI1-4) consisting of simple electron donor (D), conjugated bridge (π) and electron acceptor (A) units were designed using first-principles calculations in order to evaluate their potential for applications in tunable lasers. Furthermore, the optical and electronic properties of the dye molecules are analyzed in detail using density functional theory (DFT) and time-dependent density functional theory (TDDFT), including spectral parameters, energy levels and orbital contributions of organic dye molecules. The results indicate that LI1-3 show high molar extinction coefficient, visible light full color absorption and obvious red-shifted compared to the experimentally synthesized dye LA3. In particular, the newly designed LI3 exhibits not only a 190 nm red-shifted and a higher molar extinction coefficient with an increment of 19%, but also has an extremely broad absorption spectrum covering entire visible absorption spectrum from 380 to 750 nm compared to LD1. We also find that the dyes with dithiophene groups and naphthalene group as the electron donors are better absorption spectrum than dyes with double bond group and benzene group. These calculated results will hopefully contribute to the further development of novel laser dye molecules and further provide scientific support and theoretical guidance for subsequent related research.
关键词： Absorption spectra,Laser dye,DFT/TDDFT,Panchromatic absorption
更新于2025-09-11 14:15:04
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Group 10 metal–thiocatecholate capped magnesium phthalocyanines – coupling chromophore and electron donor/acceptor entities and its impact on sulfur induced red-shifts
摘要： A new and facile method of generating thiolate groups at the phthalocyanine (Pc) β-position is presented as well the unique properties that these groups confer on the Pc ligand upon coordination of group 10 metals Ni, Pd and Pt(dppe) or SnMe3. In particular, the Q-band is shifted to almost 800 nm for all group 10 metals used, and the complexes show panchromatic absorption owing to new absorbance bands that appear between 400 and 650 nm. Enhanced intersystem-crossing for all transition metal co-ordinated Mg(Pc) complexes was demonstrated by the moderate to very high singlet oxygen quantum yields of 0.36, 0.76 and 0.91 for the Ni, Pd and Pt coordinating complexes, respectively, which show that the heavy metals have direct influence on the Pc π-system and inter-system-crossing (ISC). This was further confirmed by MO calculations, which show mixing of metal and ligand orbitals, as well as suggest that the Q-band transition has both π → π* and ligand-to-metal charge transfer characteristics. Furthermore, the origin of the Q-band red-shift was shown to be due to greater destabilization of the HOMO compared to LUMO/LUMO+1, thus decreasing the HOMO–LUMO band gap.
关键词： thiolate groups,intersystem-crossing,phthalocyanine,MO calculations,HOMO–LUMO band gap,panchromatic absorption,singlet oxygen quantum yields,group 10 metals,Q-band
更新于2025-09-04 15:30:14