Development of interatomic potential of Ge(1-x-y)SixSny ternary alloy semiconductors for classical lattice dynamics simulation

Motohiro Tomita, Masataka Ogasawara, Takuya Terada, Takanobu Watanabe

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

We provide the parameters of Stillinger-Weber potentials for GeSiSn ternary mixed systems. These parameters can be used in molecular dynamics (MD) simulations to reproduce phonon properties and thermal conductivities. The phonon dispersion relation is derived from the dynamical structure factor, which is calculated by the space-time Fourier transform of atomic trajectories in an MD simulation. The phonon properties and thermal conductivities of GeSiSn ternary crystals calculated using these parameters mostly reproduced both the findings of previous experiments and earlier calculations made using MD simulations. The atomic composition dependence of these properties in GeSiSn ternary crystals obtained by previous studies (both experimental and theoretical) and the calculated data were almost exactly reproduced by our proposed parameters. Moreover, the results of the MD simulation agree with the previous calculations made using a time-independent phonon Boltzmann transport equation with complicated scattering mechanisms. These scattering mechanisms are very important in complicated nanostructures, as they allow the heat-transfer properties to be more accurately calculated by MD simulations. This work enables us to predict the phonon- and heat-related properties of bulk group IV alloys, especially ternary alloys.

Original languageEnglish
Article number04FB04
JournalJapanese Journal of Applied Physics
Volume57
Issue number4
DOIs
Publication statusPublished - 2018 Apr 1

Fingerprint

Ternary alloys
Lattice vibrations
ternary alloys
Molecular dynamics
Semiconductor materials
molecular dynamics
Computer simulation
simulation
Thermal conductivity
thermal conductivity
Scattering
conductivity
Boltzmann transport equation
Crystals
scattering
crystals
Nanostructures
Fourier transforms
heat transfer
Trajectories

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Development of interatomic potential of Ge(1-x-y)SixSny ternary alloy semiconductors for classical lattice dynamics simulation. / Tomita, Motohiro; Ogasawara, Masataka; Terada, Takuya; Watanabe, Takanobu.

In: Japanese Journal of Applied Physics, Vol. 57, No. 4, 04FB04, 01.04.2018.

Research output: Contribution to journalArticle

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