Poisson-Schrödinger and<i>ab initio</i>modeling of doped Si nanocrystals: Reversal of the charge transfer between host and dopant atoms
Bibliographic record
Abstract
We present ab initio density functional calculations that show P (Al) dopant atoms in small hydrogen-terminated Si crystals to be negatively (positively) charged. These signs of the dopant charges are reversed relative to the same dopants in bulk Si. We have therefore developed a self-consistent Poisson-Schr\"odinger model that allows us to bridge these two regimes of different charge character. Our Poisson-Schr\"odinger model is based on a nonorthogonal tight-binding model that reproduces the band structure of silicon very well, and we have also developed parameters for P, Al, and H. Using this model, we predict this reversal of the dopant charge to occur at crystal sizes of the order of 100 Si atoms. We explain it as a result of the competition between fundamental principles governing charge transfer in bulk semiconductors and molecules. Based on these general considerations, we expect it to occur in nanocrystals of most semiconductors. We also calculate band-edge energies and dopant-level energies for a number of crystallites containing 29--888 Si atoms.
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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".