Electronic structure and optical properties of anion-doped monoclinic NaTaO<sub>3</sub> by first-principles calculations
Bibliographic record
Abstract
First-principles density function theory calculations have been performed on the electronic structure and optical properties of mono-doped and co-doped monoclinic NaTaO3 systems. Doping of certain nonmetal ions (N, C, S, and P) and certain co-dopant pairs (C–N, S–N, P–N, and S–P) is investigated. Our calculations show that substitutional doping of C at a Na site, N at an O site, S at a Na site, and P at a Ta site require smaller formation energy based on the optimized structures of doped NaTaO3. In the case of mono-doped NaTaO3, the results indicate that the band gaps were all narrowed resulting in redshift of the absorption edge. However, for C–N, S–N, P–N, and S–P co-doped systems, though the band gap broadened, the appearance of mid-gap and movement of conduction band minimum (CBM) to Fermi energy led to absorption in the visible range. On the basis of the calculated results on nonmetal doped NaTaO3, we theoretically predicted that mono-doped NaTaO3 is more suitable for photocatalysts of water splitting.
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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) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.000 |
| Science and technology studies | 0.001 | 0.000 |
| Scholarly communication | 0.001 | 0.000 |
| Open science | 0.001 | 0.000 |
| Research integrity | 0.001 | 0.000 |
| Insufficient payload (model declined to judge) | 0.003 | 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".