Facet-Dependent Electronic Properties of Hexagonal Silicon Nanowires under Progressive Hydroxylation and Surface Reconstruction
Bibliographic record
Abstract
The effects of surface reconstruction and progressive hydroxylation on the electronic properties of [110] hexagonal silicon nanowires are investigated by ab initio calculations within the density functional theory. Progressive hydroxylation changes the density of states close to valence band maxima and leads to a general decrease in the band gap. The magnitude of band gap reduction is dependent on the facet where the hydroxyl group is bonded. While a high reduction in band gap (10%) is observed for hydroxylation on (111) facets, for (001) facets the reduction is more pronounced (21%) only when there is a (3 x 1) reconstruction. The reduction in band gap is generally accompanied by an off-center radial shift in the location of the charge density arising from the HOMO. These results go to show the impact of surface reconstruction and termination groups on the electronic properties of Si nanowires, which are important for using these materials for biosensor and transistor applications.
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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".