Graphene-Boron Nitride 2D Heterosystems Functionalized with Hydrogen: Structure, Vibrations, Optical Response, Electron Band Engineering and Bonding
Bibliographic record
Abstract
We characterise from first principles the structure and bonding in 2D heterosystems made of bilayers or trilayers of graphene and graphene-like-materials (GLMs), stacked on top of each other, and functionalized using hydrogen. The effects of electron band gap opening and tuning, as well as formation of strongly bonded multilayers have been predicted. The linear and nonlinear optical and vibrational spectra were modelled for hydrogenated alternating graphene monolayers with insulating hexagonal boron nitride (h-BN) films. Here we focus mostly on the structural aspect of the 2D heterosystems. The simulated atomic and related electron structures indicate that submonolayer hydrogenation of the outer surfaces of multilayer systems induces covalent interlayer bonds and enables electron gap engineering in otherwise gapless graphene or wide-band gap h-BN. Calculated structural, vibrational, electronic and optical properties of the systems of interest aim to enabling in-situ noninvasive characterization of graphene based multilayers.
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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".