Vanishing Electronic Band Gap in Two-Dimensional Hydrogen-Bonded Organic Frameworks
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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 (Eg ∼ 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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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 | 0.001 | 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 | 0.001 | 0.000 |
| Research integrity | 0.000 | 0.000 |
| Insufficient payload (model declined to judge) | 0.047 | 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