Modified valence force field approach for phonon dispersion: from zinc-blende bulk to nanowires

TL;DR

This paper introduces a modified valence force field method to accurately model phonon dispersion in zinc-blende semiconductors, extending from bulk materials to nanowires, to better understand thermal properties in ultra-scaled devices.

Contribution

The paper develops a modified valence force field approach for phonon dispersion calculations, extended to nanowires with boundary conditions, enhancing modeling of thermal properties in nanoscale semiconductors.

Findings

Nanowire phonon spectra differ significantly from bulk.

The model captures boundary effects on phonon dispersion.

Differences impact thermal and physical properties of nanowires.

Abstract

he correct estimation of thermal properties of ultra-scaled CMOS and thermoelectric semiconductor devices demands for accurate phonon modeling in such structures. This work provides a detailed description of the modified valence force field (MVFF) method to obtain the phonon dispersion in zinc-blende semiconductors. The model is extended from bulk to nanowires after incorporating proper boundary conditions. The computational demands by the phonon calculation increase rapidly as the wire cross-section size increases. It is shown that the nanowire phonon spectrum differ considerably from the bulk dispersions. This manifests itself in the form of different physical and thermal properties in these wires. We believe that this model and approach will prove beneficial in the understanding of the lattice dynamics in the next generation ultra-scaled semiconductor devices.