Year: 2026
Type: preprint
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.
Source: arXiv (Cornell University)
Institution: Joint Institute for Nuclear Research
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7221550015