Theoretical investigations of thermodynamic stability for Si1-x-yGexCy

Tomonori Ito, Yoshihiro Kangawa

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

Thermodynamic stability of Si1-x-yGexCy solid solutions is systematically investigated by excess energy calculations based on empirical interatomic potentials. The calculated excess energies for disordered Si1-x-yGexCy have positive values over the entire concentration range. This implies that Si1-x-yGexCy with a random distribution of Si, Ge and C is thermodynamically unstable at 0 K. The excess energies of Si1-x-yGexCy with sublattice ordering are also calculated. The calculated results imply that the ordered atomic arrangements reduce the excess energies and promote C incorporation in Si1-x-yGexCy because of increase of Si-C interatomic bonds. Furthermore, the excess energies of Si1-x-yGexCy increase with Ge content x when C content y remains constant; this is because an increase of Ge content introduces a large strain energy in Si1-x-yGexCy. This gives one possible explanation for experimental findings where by the existence of Ge atoms prevents C incorporation in Si1-x-yGexCy growth.

Original languageEnglish
Pages (from-to)116-120
Number of pages5
JournalJournal of Crystal Growth
Volume237-239
Issue number1 4I
DOIs
Publication statusPublished - Jan 1 2002
Externally publishedYes

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Strain energy
Solid solutions
Thermodynamic stability
Atoms
thermodynamics
energy
statistical distributions
sublattices
solid solutions
atoms

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Theoretical investigations of thermodynamic stability for Si1-x-yGexCy . / Ito, Tomonori; Kangawa, Yoshihiro.

In: Journal of Crystal Growth, Vol. 237-239, No. 1 4I, 01.01.2002, p. 116-120.

Research output: Contribution to journalArticle

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