Role of 3,4-Ethylenedioxythiophene in the Enhancement of Optical and Charge Transport Properties of Low Band Gap Diketopyrrolopyrrole-Containing Metallooligomers Designed for Organic Solar Cells
Bibliographic record
Abstract
3,4-Ethylenedioxythiophene (EDOT) diketopyrrolopyrrole (DPP)-containing metallooligomer P5 with platinum complex trans -Pt(PBu 3 ) 2 (C≡C) 2 was synthesized and characterized. The optical and electrochemical properties of P5 are compared to those of previously reported metallooligomers. The insertion of EDOT into the conjugated backbone leads to a decrease in the optical band gap of P5 to 1.48 eV and a broadening of the spectral absorption range (350–840 nm) in agreement with density functional theory (DFT) and time dependent density functional theory (TDDFT) calculations. The structuring effect of EDOT favors a higher planarity of the chain as evidenced on optimized geometry from DFT calculations. Steady state and time-resolved absorption and fluorescence spectroscopy reveal an excellent chemical stability of P5 and permitted to establish a mechanism of formation and relaxation of the electron–hole pair in the P5 /PC 71 BM blend film: (1) The excitation of the polymer (<52.5 ps) P5 + hν → P5 *, (2) an ultrafast electron transfer (179 fs), P5 * + PC 71 BM → P5 •+ + PC 71 BM •–, and (3) a back electron transfer (1.8 and 25 ps), P5 •+ + PC 71 BM •– → 1,3 ( P5 )* + PC 71 BM with triplet state relaxation (6.5 ns). The rate constant for electron transfer is 3.5 × 10 12 s –1 . Bulk heterojunction solar cells were fabricated using an active layer prepared from the blend of P5 as the donor with each acceptor PC 71 BM, IT-4F, or Y6. Good power conversion efficiencies (PCE) are reached with PC 71 BM (PCE = 9.46%), but they are higher with IT-4F (PCE = 11.02%) and reach a maximum value with Y6 (PCE = 14.81%). This work highlights the beneficial role of EDOT on the enhancement of solar cell properties with the increase of charge mobilities and external quantum efficiency. The highest value of PCE obtained with P5:Y6 (15.03%) is a record-high PCE for any [Pt]-containing polyyne oligomers.
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How this classification was reachedexpand
Full frame distilled prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. Learned from the 10,348 direct Codex labels and 10,348 direct Gemma labels. Candidate is the union of thresholded teacher heads; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels or direct frontier model labels.
Codex and Gemma teacher scores by category
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.001 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.000 | 0.000 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.000 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.000 | 0.000 |
Machine scores (provisional)
The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.
Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.
score_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from itClassification
machine, unvalidatedMachine predicted; a candidate call from one teacher head, not a consensus.
How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".