Effects of short-range order and interfacial interactions on the electronic structure of two-dimensional antimony-arsenic alloys
Bibliographic record
Abstract
The recent demonstration of the growth of two-dimensional (2D) antimony-arsenic alloys provides an additional degree of freedom to tailor the basic properties of the emerging group-V 2D materials. With this perspective, herein, we propose and conduct a comprehensive first-principles investigation on this 2D group-V antimony arsenide (2D AsxSby), in both free-standing form as well as on the common substrates of Ge(111), Si(111), bilayer graphene, and bilayer hexagonal boron nitride (h-BN). Structural and electronic properties of the 2D AsxSby are evaluated for different compositions, different types of atomic arrangements for each composition, and different lattice matched interfacial configurations of the composite heterostructures for the four substrates. These systematic studies provide property benchmarks for this new class of group-V 2D materials. This analysis reveals microscopic origins of the interfacial interactions, orbital hybridization, charge transfer, and the resulting electronic structures of the 2D alloy. We predict that a change in the frontier states leads to an indirect-direct bandgap transition according to atomic arrangements in the monolayer AsxSby. On substrates, the relatively strong interfacial interaction between Ge or Si with AsxSby suppresses the semiconducting properties exhibited in free layers, while the weak van der Waals interaction between graphene or h-BN with AsxSby preserves the bands of the alloy. We conclude that 2D group-V alloys AsxSby give a large material phase-space with very interesting electronic properties.
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 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".