### 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 language | English |
---|---|

Pages (from-to) | 458-462 |

Number of pages | 5 |

Journal | Applied Surface Science |

Volume | 216 |

Issue number | 1-4 SPEC. |

DOIs | |

Publication status | Published - Jun 30 2003 |

Externally published | Yes |

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### All Science Journal Classification (ASJC) codes

- Surfaces, Coatings and Films

### Cite this

_{1-x-y}Ge

_{x}C

_{y}thin films

*Applied Surface Science*,

*216*(1-4 SPEC.), 458-462. https://doi.org/10.1016/S0169-4332(03)00398-2

**
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.

Research output: Contribution to journal › Article

_{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

_{1-x-y}Ge

_{x}C

_{y}thin films Applied Surface Science. 2003 Jun 30;216(1-4 SPEC.):458-462. https://doi.org/10.1016/S0169-4332(03)00398-2

}

TY - JOUR

T1 - Systematic theoretical investigations of miscibility in Si 1-x-y Ge x C y thin films

AU - Ito, Tomonori

AU - Nakamura, Kohji

AU - Kangawa, Yoshihiro

AU - Shiraishi, Kenji

AU - Taguchi, Akihito

AU - Kageshima, Hiroyuki

PY - 2003/6/30

Y1 - 2003/6/30

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0038408817&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0038408817&partnerID=8YFLogxK

U2 - 10.1016/S0169-4332(03)00398-2

DO - 10.1016/S0169-4332(03)00398-2

M3 - Article

AN - SCOPUS:0038408817

VL - 216

SP - 458

EP - 462

JO - Applied Surface Science

JF - Applied Surface Science

SN - 0169-4332

IS - 1-4 SPEC.

ER -