Structure and dynamics of Ge in the Si-Si O2 system: Implications for oxide-embedded Ge nanoparticle formation

Decai Yu, Gyeong S. Hwang

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

Using gradient corrected periodic density functional theory calculations, we have investigated the structure, energetics, bonding, and diffusion of Ge in bulk α -quartz and amorphous a-Si O2 matrices as well as at the Si (001) a-Si O2 interface. Our calculations show that Ge atoms undergo migration in a-Si O2 with a moderate barrier (<2.5 eV) and prefer to remain in the Si part near the Si (001) a-Si O2 interface via site exchange reaction with Si lattice atoms, while the kicked-out Si atoms are preferentially incorporated into the a-Si O2 matrix. We also discuss implications of the Ge-Si exchange process for Ge nanoparticle formation in an oxide matrix.

Original languageEnglish
Pages (from-to)P17-P19
JournalElectrochemical and Solid-State Letters
Volume11
Issue number12
DOIs
StatePublished - 2008

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