Development of interatomic potential of group IV alloy semiconductors for lattice dynamics simulation

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

We have newly developed the interatomic potential of Si, Ge or Ge, Sn mixed systems to reproduce the lattice constant, phonon frequency, and phonon dispersion relations in the bulk pure group IV crystal and group IV alloys by molecular dynamics (MD) simulation. The phonon dispersion relation is derived from the dynamical structure factor which is calculated by the space-time Fourier transform of atomic trajectories in MD simulation. The newly designed potential parameter set reproduces the experimental data of lattice constant and phonon frequency in Si, Ge, Sn, and SiGe. Furthermore, the Sn concentration dependence of the phonon frequency, which are not yet clarified, is calculated with three type assumptions of lattice constant in GeSn alloy. This work enables us to predict the elastic and phonon related properties of bulk group IV alloys.

Original languageEnglish
Title of host publicationSiGe, Ge, and Related Materials
Subtitle of host publicationMaterials, Processing, and Devices 7
EditorsJ. Murota, B. Tillack, M. Caymax, G. Masini, D. L. Harame, S. Miyazaki
PublisherElectrochemical Society Inc.
Pages785-794
Number of pages10
Edition8
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 2016
EventSymposium on SiGe, Ge, and Related Materials: Materials, Processing, and Devices 7 - PRiME 2016/230th ECS Meeting - Honolulu, United States
Duration: 2016 Oct 22016 Oct 7

Publication series

NameECS Transactions
Number8
Volume75
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

OtherSymposium on SiGe, Ge, and Related Materials: Materials, Processing, and Devices 7 - PRiME 2016/230th ECS Meeting
CountryUnited States
CityHonolulu
Period16/10/216/10/7

ASJC Scopus subject areas

  • Engineering(all)

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    Tomita, M., Ogura, A., & Watanabe, T. (2016). Development of interatomic potential of group IV alloy semiconductors for lattice dynamics simulation. In J. Murota, B. Tillack, M. Caymax, G. Masini, D. L. Harame, & S. Miyazaki (Eds.), SiGe, Ge, and Related Materials: Materials, Processing, and Devices 7 (8 ed., pp. 785-794). (ECS Transactions; Vol. 75, No. 8). Electrochemical Society Inc.. https://doi.org/10.1149/07508.0785ecst