Atomic Edge Resonators Flatten Phonon Bands in Biphenylene Nanoribbons

Abstract

We show that H--F edge complexes in biphenylene nanoribbons act as intrinsic atomic resonators, flattening low-frequency phonon branches. With increasing wave vector, flexural and twisting vibrations concentrate at the edges while motion of the carbon backbone is suppressed. Displacement profiles and edge-mass tuning identify a local-resonance mechanism, an atomic counterpart of a tuned mass damper. Combining machine-learned interatomic potentials, frozen-phonon calculations, and density-functional tight binding, we find that weakly dispersive modes contribute substantially to thermal band-gap narrowing. Zero-point motion shifts the calculated gap closure toward the experimentally observed ribbon widths. A hexagonal boron nitride substrate preserves the principal spectral features while reducing thermal renormalization. These results establish edge chemistry as a route to nearly flat phonon bands and connect a local atomic resonance to the electronic response of an entire nanoribbon.

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BibTeX RIS

BibTeX

@misc{katkov2026atomic,
  title = {{Atomic Edge Resonators Flatten Phonon Bands in Biphenylene Nanoribbons}},
  author = {V. L. Katkov and N. M. Chtchelkatchev and V. A. Osipov},
  howpublished = {arXiv},
  year = {2026},
  month = oct,
  doi = {10.48550/arxiv.2610.13342},
  eprint = {2610.13342},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2610.13342},
  note = {CC BY-NC-ND 4.0},
}

RIS

TY  - UNPB
TI  - Atomic Edge Resonators Flatten Phonon Bands in Biphenylene Nanoribbons
AU  - V. L. Katkov
AU  - N. M. Chtchelkatchev
AU  - V. A. Osipov
PY  - 2026
DA  - 2026/10/09
PB  - arXiv
DO  - 10.48550/arxiv.2610.13342
UR  - https://arxiv.org/abs/2610.13342
AB  - We show that H--F edge complexes in biphenylene nanoribbons act as intrinsic atomic resonators, flattening low-frequency phonon branches. With increasing wave vector, flexural and twisting vibrations concentrate at the edges while motion of the carbon backbone is suppressed. Displacement profiles and edge-mass tuning identify a local-resonance mechanism, an atomic counterpart of a tuned mass damper. Combining machine-learned interatomic potentials, frozen-phonon calculations, and density-functional tight binding, we find that weakly dispersive modes contribute substantially to thermal band-gap narrowing. Zero-point motion shifts the calculated gap closure toward the experimentally observed ribbon widths. A hexagonal boron nitride substrate preserves the principal spectral features while reducing thermal renormalization. These results establish edge chemistry as a route to nearly flat phonon bands and connect a local atomic resonance to the electronic response of an entire nanoribbon.
ER  -

Abstract

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