Theoretical Investigation of Switch Effect on the Efficiency and Adaptivity of Molecular Optoelectronic Conversion Devices
Bibliographic record
Abstract
Abstract Molecular photoswitch can effectively regulate charge separation (CS) and charge recombination (CR) in donor‐acceptor (D‐A) systems. However, deformation of the donor‐switch‐acceptor (D‐S‐A) systems caused by the switch isomerization will destroy the geometrical stability of the battery. Here we take the planar platinum(II) terpyridyl complex of [Pt( t Bu 3 tpy)(−C≡C−Ph) n ] + as the typical D‐A model, designed six D‐S‐A systems using different photoswitches (dimethyldihydropyrene, fulgimide, arylazopyrazole, N‐salicylideneaniline, spiropyran, and dithienylethene, denoted as D‐S‐A 1–6 hereafter). Our investigations show that the D‐S‐A 1–6 can absorb visible light of 799 nm, 673 nm, 527 nm, 568 nm, 616 nm, and 629 nm, facilitating electrons transfer from the donor and the switch to the acceptor through the Switch‐on channel. Then cationic character of the photoswitch can undergo much more rapid isomerization than the neutral form due to the lower energy barrier. The Switch‐off isomer breaks the conjugation of the D‐S‐A system, effectively turning off the CT channel and forming the CS state. Based on the evaluated conjugated backbone twist (CBT) angle, we found that D‐S‐A 1, 2, 4, 6 exhibit little configurational change and can be good candidates as the organic solar cell. The proposed D‐S‐A design controlled by the molecular switch may help to develop a solution for solar‐harvesting practical applications.
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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 | 0.000 | 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) | 0.000 | 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".