Published September 27, 2023 | Version v1
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Infrared-active phonons in one-dimensional materials and their spectroscopic signatures

  • 1. Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland
  • 2. Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen PSI, Switzerland
  • 3. Laboratoire Charles Coulomb (L2C), Université de Montpellier, CNRS, Montpellier, France

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Description

Dimensionality provides a clear fingerprint on the dispersion of infrared-active, polar-optical phonons. For these phonons, the local dipoles parametrized by the Born effective charges drive the LO-TO splitting of bulk materials; this splitting actually breaks down in two-dimensional materials. Here, we develop the theory for one-dimensional (1D) systems -nanowires, nanotubes, and atomic and polymeric chains. Combining an analytical model with the implementation of density-functional perturbation theory in 1D boundary conditions, we show that the dielectric splitting in the dispersion relations collapses as x²log(x) at the zone center. The dielectric properties and the radius of the 1D materials are linked by the present work to these red shifts, opening infrared and Raman characterization avenues.

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References

Journal reference (Paper where the data is discussed.)
Rivano, N., Marzari, N. & Sohier, T. Infrared-active phonons in one-dimensional materials and their spectroscopic signatures. npj Comput Mater 9, 194 (2023)., doi: 10.1038/s41524-023-01140-2