Electronic structure investigation of wide band gap semiconductors—Mg <sub>2</sub> PN <sub>3</sub> and Zn <sub>2</sub> PN <sub>3</sub> : experiment and theory
Bibliographic record
Abstract
Abstract The research on nitridophosphate materials has gained significant attention in recent years due to the abundance of elements like Mg, Zn, P, and N. We present a detailed study of band gap and electronic structure of M 2 PN 3 (M = Mg, Zn), using synchrotron-based soft x-ray spectroscopy measurements as well as density functional theory (DFT) calculations. The experimental N K-edge x-ray emission spectroscopy (XES) and x-ray absorption spectroscopy (XAS) spectra are used to estimate the band gaps, which are compared with our calculations along with the values available in literature. The band gap, which is essential for electronic device applications, is experimentally determined for the first time to be 5.3 ± 0.2 eV and 4.2 ± 0.2 eV for Mg 2 PN 3 and Zn 2 PN 3 , respectively. The experimental band gaps agree well with our calculated band gaps of 5.4 eV for Mg 2 PN 3 and 3.9 eV for Zn 2 PN 3 , using the modified Becke–Johnson (mBJ) exchange potential. The states that contribute to the band gap are investigated with the calculated density of states especially with respect to two non-equivalent N sites in the structure. The calculations and the measurements predict that both materials have an indirect band gap. The wide band gap of M 2 PN 3 (M = Mg, Zn) could make it promising for the application in photovoltaic cells, high power RF applications, as well as power electronic devices.
Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.
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".