Bandgap and Electronic Structure Determination of Oxygen-Containing Ammonothermal InN: Experiment and Theory
Bibliographic record
Abstract
The electronic structure and band gap of InN synthesized by the ammonothermal method are studied by synchrotron-based soft X-ray absorption spectroscopy (XAS), emission spectroscopy (XES), X-ray excited optical luminescence (XEOL) spectroscopy, and density functional theory (DFT). The measured N K-edge XAS and XES spectra and XEOL spectra are used to estimate the band gap of InN, and it is found to be 1.7 ± 0.2 eV for both independent measurements, which is close to the initially reported values in the range of 1.89–2.10 eV for polycrystalline InN and about twice the value recently obtained for single crystalline thin films between 0.70 and 1.0 eV. The possible origin of the measured increased band gap is discussed in terms of the presence of oxygen impurities and other impurity phases. Oxygen K-edge XES and XAS measurements are performed and reveal the presence of oxygen impurities. To gain insight into the structure of InN in the presence of oxygen impurities, we perform DFT calculations for hypothetical Wurtzite-type InO₀.₅N₀.₅ and InO₀.₀₆₂₅N₀.₉₃₇₅ and the known c-In₂O₃ and find that the measured O K-edge spectra of the samples agree well with InO₀.₀₆₂₅N₀.₉₃₇₅. The XEOL measurements also confirm the presence of oxygen impurities, which are caused by substituting nitrogen atoms with oxygen atoms, and the impurity phase of In₂O₃ in the samples.
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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".