Theoretical study of photon emission from molecular wires
Bibliographic record
Abstract
We explore theoretically the principles that govern photon emission from single-molecule conductors carrying electric currents between metallic contacts. The molecule and contacts are represented by a generic tight-binding model. The electric current is calculated using the Landauer theory and the photon emission rate is obtained using Fermi's golden rule. The bias dependence of the electronic structure of the molecular wire is included in the theory in a simple way. Conditions under which significant photon emission should occur are identified and photon spectra are calculated. We predict the photon emission rate to be more sensitive than the electric current to coupling asymmetries between the molecule and contacts. This has important implications for the design and interpretation of scanning tunneling microscopy experiments searching for electroluminescence from individual molecules. We discuss how electroluminescence may be used to measure important characteristics of the electronic structure of molecular wires such as the HOMO-LUMO (highest occupied molecular orbital--lowest unoccupied molecular orbital) gap and the location of the Fermi level of the contacts relative to the HOMO and LUMO. The feasibility of observing photon emission from Au/benzene-dithiolate molecular wires is also discussed.
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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) | 0.005 | 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".