Systematic theoretical investigations of miscibility in Si 1-x-y Ge x C y thin films

Tomonori Ito, Kohji Nakamura, Yoshihiro Kangawa, Kenji Shiraishi, Akihito Taguchi, Hiroyuki Kageshima

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Abstract

Miscibility of C in Si 1-x-y Ge x C y thin films is systematically investigated by using the empirical interatomic potentials. The empirical potential approach is applied to calculate excess energies for Si 1-x-y Ge x C y thin films incorporating interface lattice constraint due to Si(001). In order to compare with experimental results, we employ the content values such as x=0.13, 0.22, 0.27, 0.31, 0.35, and y=0.019. The calculated results imply that the lattice constraint at the interface and Si-C interatomic bond formation dramatically reduce excess energies of Si 1-x-y Ge x C y thin films by 20-30% of those in bulk state. Therefore, the lattice constraint promotes C incorporation in Si 1-x-y Ge x C y thin films. Furthermore, segregation phenomena of Ge and C atoms in Si 0.78 Ge 0.2 C 0.02 on Si(001) is clarified by Monte Carlo (MC) simulation taking into account surface and interface structures. The simulated results reveal that Ge atoms segregate in the topmost layer and C atoms accumulate in the second layer. These calculated results suggest that the lattice constraint at the interface enhance the miscibility of C in Si 1-x-y Ge x C y thin films, whereas the miscibility tends to reduce near the surface because of the segregation of Ge and C atoms.

Original languageEnglish
Pages (from-to)458-462
Number of pages5
JournalApplied Surface Science
Volume216
Issue number1-4 SPEC.
DOIs
Publication statusPublished - Jun 30 2003
Externally publishedYes

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Solubility
Thin films
Atoms

All Science Journal Classification (ASJC) codes

  • Surfaces, Coatings and Films

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Systematic theoretical investigations of miscibility in Si 1-x-y Ge x C y thin films . / Ito, Tomonori; Nakamura, Kohji; Kangawa, Yoshihiro; Shiraishi, Kenji; Taguchi, Akihito; Kageshima, Hiroyuki.

In: Applied Surface Science, Vol. 216, No. 1-4 SPEC., 30.06.2003, p. 458-462.

Research output: Contribution to journalArticle

Ito, T, Nakamura, K, Kangawa, Y, Shiraishi, K, Taguchi, A & Kageshima, H 2003, ' Systematic theoretical investigations of miscibility in Si 1-x-y Ge x C y thin films ', Applied Surface Science, vol. 216, no. 1-4 SPEC., pp. 458-462. https://doi.org/10.1016/S0169-4332(03)00398-2
Ito, Tomonori ; Nakamura, Kohji ; Kangawa, Yoshihiro ; Shiraishi, Kenji ; Taguchi, Akihito ; Kageshima, Hiroyuki. / Systematic theoretical investigations of miscibility in Si 1-x-y Ge x C y thin films In: Applied Surface Science. 2003 ; Vol. 216, No. 1-4 SPEC. pp. 458-462.
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