Effects of dephasing in molecular transport junctions using atomistic first principles
Bibliographic record
Abstract
We report a theoretical investigation of dephasing effects to quantum transport properties of molecular junctions. The quantum transport analysis is done by density functional theory carried out within the nonequilibrium Green's function framework, and the dephasing effect is modeled within the B\"uttiker-probe approach. We observe two distinct behaviors in the three systems we studied: either an increase or a decrease in electronic conduction with dephasing. For a 1,4-benzenedithiol molecule and an atomic gold chain, where the conducting molecular levels are located away from the Fermi level, conduction is seen to increase due to reduced destructive interference resulting from the B\"uttiker probe. On the other hand, for a very thin Al nanowire we find that backscattering dominates over the phase-randomization and the current decreases with dephasing. The resistance follows Ohm's law while the resistivity scales linearly with the scattering rate. Finally, a comparison between the B\"uttiker-probe model and a more microscopic dephasing model shows nearly identical transport characteristics. From a computational point of view, the B\"uttiker-probe model has an order of magnitude speed up.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.001 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.001 | 0.001 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.001 |
| 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".