Theoretical Investigation of the Charge Transport Properties of the DPTTA p-Type Single Crystal to the Ambipolar DPTTA-F4TCNQ Cocrystal
Bibliographic record
Abstract
Our research has been conducted on the charge transport properties of the single-crystal DPTTA and the cocrystal DPTTA-F4TCNQ using the density functional theory coupled with incoherent charge-hopping model. Charge mobility is primarily considered from the combination of reorganization energy and charge transfer integral, which are important parameters in model of the charge-hopping model. The reorganization energy of DPTTA in both single-crystal and cocrystal forms exhibits similar values. Consistent with the properties of super-exchange coupling and direct coupling when under the same type of coupling mechanism, it decreases with increasing distance from the core molecule. We conclude this section by using kinetic Monte Carlo combined with Einstein's equation to derive the charge mobility, and find it to be consistent with the theoretical analysis. In our study, we propose corresponding theoretical guidelines for the rational realization of the ambipolarity of D-A complexes, hoping to contribute to the understanding and rational design of the basic mechanism of D-A complexes.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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 | 0.003 | 0.000 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.000 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.000 | 0.002 |
| Scholarly communication | 0.000 | 0.000 |
| Open science | 0.001 | 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".