Simple A-D<sub>2</sub>-A Nonfullerene Acceptors for Efficient Binary Bulk Heterojunction Organic Solar Cells
Bibliographic record
Abstract
Two new nonfused ring nonfullerene electron acceptors, NFAs, (dicarbazolyl)bis(2-(3-oxo-2,3-dihydro-1 H -inden-1-ylidene)malononitrile) ( MDCzM-4H ) and -(2-(5,6-fluoro-3-oxo-2,3-dihydro-1 H -inden-1-ylidene)malononitrile) ( MDCzM-4F ), thus exhibiting an A-D 2 -A motif, were synthesized and characterized. As thin films, they exhibit the lowest energy absorption signature near 540 nm, extending down to ∼700 nm. This band is due to an intramolecular charge transfer process from the DCz (nonfused dicarbazoyl; DCz ) moiety to the malononitrile-based units ( M ) based on density functional theory calculations (DFT), which are also corroborated by time-dependent DFT (TDDFT) computations. Both NFAs fluoresce in the near-IR region exhibiting a band maximum peaking near 750 nm with biphasic lifetimes in the 75–410 ps time scale. Electrochemical measurements permitted the determination of their HOMO (∼−5.7 eV) and LUMO (∼−4.0 eV) energies. The absorption bands are complementary to those of the commercial copolymer PTB7-Th, which was used to prepare binary blends for photovoltaic cell performance assessments (ITO/PEDOT:PSS/active layer/PFN-Br/Ag). The power conversion efficiencies (PCE) are found to be 10.17% for MDCzM-4H / PTB7-Th (short-circuit current J SC = 15.87 mA cm –2; open-circuit voltage V OC = 1.03 V; fill factor FF = 0.622) and 14.09% for MDCzM-4F / PTB7-Th ( J SC = 20.92 mA cm –2; V OC = 0.965 V; FF = 0.698). The use of nonfused ring NFAs achieving such high performances is significant and reveals a path toward simpler NFAs for use in organic photovoltaics.
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How this classification was reachedexpand
Full frame machine prediction
Teacher imitationNot calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.
Distilled classifier scores by category (both heads)
| Category | Codex | Gemma |
|---|---|---|
| Metaresearch | 0.000 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 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) | 0.001 | 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 source (direct Gemma or distilled Codex), 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".