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Updated: Jun 27, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
Phonon band structure of si nanowires: a stability analysis
H Peelaers1, B Partoens, F M Peeters
1Universiteit Antwerpen, Departement Fysica, Groenenborgerlaan 171, B-2020 Antwerpen, Belgium. Hartwin.Peelaers@ua.ac.be
Abstract:
We present full ab initio calculations of the phonon band structure of thin Si nanowires oriented along the [110] direction. Using these phonon dispersion relations, we investigate the structural stability of these wires. We found that all studied wires were stable also when doped with either B or P, if the unit cell was taken sufficiently large along the wire axis. The evolution of the phonon dispersion relations and of the sound velocities with respect to the wire diameters is discussed. Softening is observed for acoustic modes and hardening for optical phonon modes with increasing wire diameters.
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