In the current work, eleven terpolymer donors with different electron-withdrawing groups were designed and investigated based on the reported PTB7Ir to screen outstanding donors for triplet-material-based organic photovoltaics (T-OPVs). Geometry structures, frontier molecular orbital energy levels, energy driving forces (Δ ), absorption spectra, energy differences between S and T states (Δ ), and driving forces of the triplet charge recombination (-Δ ) of PTB7Ir and designed 1-11 systems were evaluated by DFT and TD-DFT methods to estimate the light absorption abilities and the charge transfer dynamics. The results show that designed 5, 8, 10 and 11 possess larger spin-orbit couplings (SOC) affinity and smaller Δ and -Δ values, which could effectively suppress the triplet charge recombination process at the donor/acceptor interface. Excitingly, the designed terpolymer 10 presents enhanced light absorption, revealing that it will be a promising donor candidate for high-performance T-OPV devices. Moreover, the results can provide theoretical guidelines to predict new terpolymer donors of T-OPVs.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8985101 | PMC |
| http://dx.doi.org/10.1039/d2ra00033d | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Fine-Tuning Intra/Inter-Molecular Interaction via Ternary Copolymerization Strategy to Obtain Efficient Polymer Donors.
Small
January 2025
Jiangxi Province Key Laboratory of Functional Crystalline Materials Chemistry, School of Chemistry and Chemical Engineering, Jiangxi University of Science and Technology, 156 Ke Jia Avenue, Ganzhou, 341000, P. R. China.
Incorporating a third component through ternary copolymerization strategy has proven to be a promising and effective approach for further improving the device performance of polymer donors. However, terpolymer donors typically exhibit negative effects on molecular stacking and weaken charge transport due to the irregular distribution of the polymer skeleton. Herein, two terpolymers PBBQ-5 (5% ff-Qx) and PBBQ-10 (10% ff-Qx) are developed by introducing the difluoro-2-(3-hexyldecyloxy) quinoxaline (ff-Qx) to the main chain of PM6.
View Article and Find Full Text PDFTetrahydrofuran Processable Organic Solar Cells with 19.45% Efficiency Realized by Introducing High Molecular Dipole Unit Into the Terpolymer.
Adv Mater
November 2024
College of Materials and Chemistry & Chemical Engineering, Chengdu University of Technology, Chengdu, 610059, P. R. China.
Developing organic solar cells (OSCs) processable with halogen-free, non-aromatic solvents is crucial for practical applications, yet challenging due to the limited solubility of most photoactive materials. This study introduces high-performance terpolymers processable in tetrahydrofuran (THF) by incorporating dithienophthalimide (DPI) into the PM6 backbone. DPI extends the absorption band, lowers HOMO levels, and improves THF solubility and film crystallinity through its large dipole moment effect.
View Article and Find Full Text PDFTerpolymer Containing a -Octyloxy-phenyl-Modified Dithieno[3,2-:2',3'-]quinoxaline Unit Enabling Efficient Organic Solar Cells.
ACS Appl Mater Interfaces
March 2024
Xi'an Key Laboratory of Liquid Crystal and Organic Photovoltaic Materials, State Key Laboratory of Fluorine and Nitrogen Chemicals, Xi'an Modern Chemistry Research Institute, Xi'an, Shaanxi 710065, P. R. China.
With the rapid development of small-molecule electron acceptors, polymer electron donors are becoming more important than ever in organic photovoltaics, and there is still room for the currently available high-performance polymer donors. To further develop polymer donors with finely tunable structures to achieve better photovoltaic performances, random ternary copolymerization is a useful technique. Herein, by incorporating a new electron-withdrawing segment 2,3-bis(3-octyloxyphenyl)dithieno[3,2-:2',3'-]quinoxaline derivative (C12T-TQ) to PM6, a series of terpolymers were synthesized.
View Article and Find Full Text PDFVisible light to the second near-infrared light-harvesting donor-acceptor-donor-acceptor-type terpolymers for boosted photocatalytic hydrogen evolution via dual-sulfone-acceptor engineering.
J Colloid Interface Sci
May 2024
Key Laboratory of Advanced Transducers and Intelligent Control System, Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan 030024, PR China. Electronic address:
Developing visible to near-infrared light-absorbing conjugated polymer photocatalysts is crucial for enhancing solar energy utilization efficiency, as most conjugated organic polymers only absorb light in the visible range. In this work, we firstly developed a novel thiophene S,S-dioxide (TDO) monomer with the stronger electron-withdrawing character, and then prepared a series of donor-acceptor-donor-acceptor-type (D-A-D-A-type) conjugated terpolymers (THTDB-1-THTDB-5) by statistically adjusting the molar ratio of two sulfone-based acceptor monomers, dibenzothiophene-S,S-dioxide (BTDO, A) and TDO (A). These terpolymers demonstrate a gradually expanding absorption range from visible light to the second near-infrared (Vis-to-NIR-II) region with the gradual increase of the TDO contents in the polymer skeleton, showcasing excellent absorption properties and efficient light-capturing capabilities.
View Article and Find Full Text PDFManipulating Vertical Phase Separation Enables Pseudoplanar Heterojunction Organic Solar Cells Over 19% Efficiency via Ternary Polymerization.
Adv Mater
February 2024
State Key Laboratory of Powder Metallurgy, Central South University, Changsha, 410083, P. R. China.
Controlling vertical phase separation of the active layer to enable efficient exciton dissociation and charge carrier transport is crucial to boost power conversion efficiencies (PCEs) of pseudoplanar heterojunction (PPHJ) organic solar cells (OSCs). However, how to optimize the vertical phase separation of PPHJ OSCs via molecule design is rarely reported yet. Herein, ternary polymerization strategy is employed to develop a series of polymer donors, DL1-DL4, and regulate their solubility, molecular aggregation, molecular orientation, and miscibility, thus efficiently manipulating vertical phase separation in PPHJ OSCs.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!