Controlling the Electro-Optical Properties of an AlSb Monolayer with a DLHC Structure through Phosphorus Alloying: A DFT Study
Why this work is in the frame
A frame that forgets how it found something cannot be audited. These are the routes that admitted this work.
Bibliographic record
Abstract
The experimental knowledge of the AlSb monolayer with a double-layer honeycomb structure is largely based on a recent publication [Le Qin et al., ACS Nano 2021, 15, 8184]. In the present work, we aim to explore the effect of phosphorus alloying on the structural, electronic, and optical properties of the AlSb monolayer (AlSb x P 1– x ). Phonon dispersion curves and cohesive energies, along with the Born criterion, demonstrate the stability of these structures. Our results show that with increasing P-concentration (from 0.375 to 1.0), the bandgaps increase to 1.25 eV, PBE (1.15 eV, PBE + SOC) for the alloyed AlSb structure with 0.875 P content, and an increase of 0.95 eV (PBE) and 0.56 eV (PBE + SOC) compared to that of the pristine AlSb bandgap. The largest bandgap is calculated to be 1.7 eV, PBE (1.65, PBE + SOC) for the AlP monolayer. Interestingly, for all P-concentrations, the bandgaps are direct, signifying potential applications of the material in photovoltaic applications. For P-contents from P = 0 to 0.375, the bandgap initially slightly decreases. The adsorption spectra are also found to depend on the concentration of P-dopant, where low concentration is found to be better than the high concentration for adsorption in the visible light range, while high concentration is better than low concentration for ultraviolet radiation. The variation of the bandgap with P-dopant concentration suggests the potential of these monolayer alloys for tunable bandgap engineering and application in future nano-optoelectronic 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.
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 | 0.001 |
| 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 it