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 Bi 3+ doping on the crystal structure and electronic band structure of Sr 3 MgSi 2 O 8 , and charge transfer process from the valence band to Bi 3+ (CT) and from Bi 3+ to the conduction band in Sr 3 MgSi 2 O 8 (MMCT) have been investigated through first principles calculations. The total energy calculations make clear the location of the doped Bi 3+ in Sr 3 MgSi 2 O 8 that the doped Bi 3+ preferred to take up the Mg 2+ sites and form BiO 6 . The calculated results of electronic band structure and density of states reveal the constituents that make up the conduction band and valence band of Sr 3 MgSi 2 O 8 and Sr 3 Mg 0.875 Bi 0.125 Si 2 O 8 , respectively. In addition, a defect level appears in the band gap of Sr 3 Mg 0.875 Bi 0.125 Si 2 O 8 , which is originated from the p orbit of the doped Bi 3+ . Also, the calculated absorptions of Sr 3 MgSi 2 O 8 and Sr 3 Mg 0.875 Bi 0.125 Si 2 O 8 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 Bi 3+ doped luminescent materials and designing new kinds of luminescent host materials.
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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 | 0.001 | 0.001 |
| Meta-epidemiology (narrow) | 0.000 | 0.000 |
| Meta-epidemiology (broad) | 0.001 | 0.000 |
| Bibliometrics | 0.000 | 0.001 |
| Science and technology studies | 0.001 | 0.001 |
| Scholarly communication | 0.000 | 0.001 |
| Open science | 0.001 | 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".