On the nature and origin of Si surface segregation in amorphous AuSi alloys

Soo Hwan Lee, J. Adam Stephens, Gyeong S. Hwang

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

We examined the surface segregation behavior of Si in amorphous AuSi alloys using ab initio molecular dynamics simulations within density functional theory. For a thin Au70Si30 film, our simulations predict Si surface enrichment that leads to a stoichiometry close to Au 60Si40 in the surface layer. The surface structure exhibits a rather ordered Au3Si2 phase, which somewhat differs from the bulk Au60Si40 structure that exhibits a tendency of random hard-sphere packing. We also discuss the origin of the Si surface segregation based on analysis of segregation-induced changes in the atomic and electronic structure of the AuSi alloy surface.

Original languageEnglish
Pages (from-to)3037-3041
Number of pages5
JournalJournal of Physical Chemistry C
Volume114
Issue number7
DOIs
StatePublished - 25 Feb 2010

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