Investigation into the photoluminescence and energy levels in bismuth-doped Sr<sub>3</sub>MgSi<sub>2</sub>O<sub>8</sub> through first principles calculations
Bibliographic record
Abstract
In this paper, influences of Bi3+ doping on the crystal structure and electronic band structure of Sr3MgSi2O8, and charge transfer process from the valence band to Bi3+ (CT) and from Bi3+ to the conduction band in Sr3MgSi2O8 (MMCT) have been investigated through first principles calculations. The total energy calculations make clear the location of the doped Bi3+ in Sr3MgSi2O8 that the doped Bi3+ preferred to take up the Mg2+ sites and form BiO6. The calculated results of electronic band structure and density of states reveal the constituents that make up the conduction band and valence band of Sr3MgSi2O8 and Sr3Mg0.875Bi0.125Si2O8, respectively. In addition, a defect level appears in the band gap of Sr3Mg0.875Bi0.125Si2O8, which is originated from the p orbit of the doped Bi3+. Also, the calculated absorptions of Sr3MgSi2O8 and Sr3Mg0.875Bi0.125Si2O8 show a gradually shifted absorption band from deep UV region to the blue area with increasing absorption intensity. The above results make clear of the fact that first principles calculations can be useful in investigating the properties of Bi3+ doped luminescent materials and designing new kinds of luminescent host materials.
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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 | 0.001 |
| Meta-epidemiology (narrow) | 0.001 | 0.001 |
| 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) | 0.003 | 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".