Janus group V1B-based pnictogen-halide monolayers: a new class of multifunctional quantum materials from first-principles predictions
Bibliographic record
Abstract
This study employed density functional theory to discover a new family of 48 two-dimensional Janus monolayers with the formula MXY, where M stands for transition metals (Cr, Mo, or W), X represents a group V element (P, As, Sb, or Bi), and Y denotes a halide (F, Cl, Br, or I). The cohesive energy and phonon dispersion calculations show that most of these materials are energetically and dynamically stable. Subsequently, the thorough investigation into the electrical structure allows the classification of these monolayers as metals (CrPI and WPI) or semiconductors with narrow band gaps ranging from 0.69 to 2.15 eV. Meanwhile, the MoSbBr, MoSbI, and WBiCl monolayers are defined to be able to function as photocatalysts in the water splitting process, and the CrAsCl monolayer exhibits significant potential for valleytronic applications due to its intrinsic valence band splitting of about 90 meV. Finally, significant Rashba splitting was observed near the Γ point in the valence band of Janus MXY monolayers, where the growth in atomic weight (W > Mo > Cr and Bi > Sb > As > P) corresponds to a greater spin-orbit coupling effect on the Rashba parameter. Their Rashba values are comparable to those ofother well-known 2D materials, indicating great potential for spintronic applications. Our findings not only present a broad range of 2D materials, but also highlight their potential for next-generation electrical, photonic, and catalytic technologies.
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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 | 0.000 |
| 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".