Vanishing Electronic Band Gap in Two-Dimensional Hydrogen-Bonded Organic Frameworks
Bibliographic record
Abstract
We introduce the concept of two-dimensional donor–acceptor (DA) hydrogen-bonded organic frameworks (HOFs) as a general design strategy to realize low-band-gap flat-band materials. We report the electronic structure calculations for a series of hexagonal and tetragonal DA-HOFs from aromatic quinones and cyclic fused oligopyrroles. Density functional theory calculations show that these HOFs possess reasonable binding energies (∼10 kcal/mol). The HOFs show very strong charge transfer interactions that enhance the DA abilities while maintaining localized orbital distributions. This leads to vanishingly low band gaps ( E g ∼ 0.02–0.07 eV) but with extremely flat bands (bandwidth <0.06 eV). The partial filling of these bands via p- or n-doping leads to Stoner ferromagnetism, with stabilization energies up to 100 meV. Stacking the layers results in the metallization of the porous networks with varying energy dispersions. The symmetry of the band structures can be easily modified by the chemical constituent to represent, for example, Kagome and Lieb lattices.
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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".