Phonon vortices at heavy impurities in two-dimensional materials

文献情報

出版日 2023-12-07

DOI 10.1039/D3NH00433C

インパクトファクター 10.989

著者

De-Liang Bao, Mingquan Xu, Ao-Wen Li, Wu Zhou

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要旨

The advent of monochromated electron energy-loss spectroscopy has enabled atomic-resolution vibrational spectroscopy, which triggered interest in spatially localized or quasi-localized vibrational modes in materials. Here we report the discovery of phonon vortices at heavy impurities in two-dimensional materials. We use density-functional-theory calculations for two configurations of Si impurities in graphene, Si–C3 and Si–C4, to examine atom-projected phonon densities of states and display the atomic-displacement patterns for select modes that are dominated by impurity displacements. The vortices are driven by large displacements of the impurities, and reflect local symmetries. Similar vortices are found at phosphorus impurities in hexagonal boron nitride, suggesting that they may be a feature of heavy impurities in crystalline materials. Phonon vortices at defects are expected to play a role in thermal conductivity and other properties.

掲載誌

Nanoscale Horizons

CiteScore: 16.3

自己引用率: 3.4%

年間論文数: 138

Nanoscale Horizons is a leading journal for the publication of exceptionally high-quality, innovative nanoscience and nanotechnology. The journal places an emphasis on original research that demonstrates a new concept or a new way of thinking (a conceptual advance), rather than primarily reporting technological improvements. However, outstanding articles featuring truly breakthrough developments such as record performance alone may also be published in the journal. For work to be published it must be of significant general interest to our community-spanning readership. Topics covered in the journal include, but are not limited to: Synthesis of nanostructured and nanoscale materials Quantum materials 2D materials Layered materials Layered quantum materials Characterisation of functional nanoscale materials and bio-assemblies Properties of nanoscale materials Self-assembly and molecular organisation Complex hybrid nanostructures Nanocomposites, nanoparticles, nanocrystalline materials, and nanoclusters Nanotubes, molecular nanowires and nanocrystals Molecular nanoscience Nanocatalysis Theoretical modelling Single-molecules Plasmonics Nanoelectronics and molecular electronics Nanophotonics Nanochips, nanosensors, nanofluidics and nanofabrication Carbon-based nanoscale materials and devices Biomimetic materials Nanobiotechnology/bionanomaterials Nanomedicine Regulatory approaches and risk assessment