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Theoretical Study of Si-Rich Transition-Metal Silicides with Double-Graphene-Like Structures

  • Takehide Miyazaki (a1) and Toshihiko Kanayama (a2)


We propose a novel form of graphene-like Si nanostructure based on ab initio total-energy calculation and geometry optimization, (MSi12)n, with M being transition metal atom. It has a three-layer structure, where the two layers of Si atoms in graphene-like positions sandwich another layer of transition metal atoms. The electronic structure may become semiconducting or metallic, depending on the choice of M and arrangement of Si atoms. This hypothetical material can be regarded as a Si-rich phase of transition metal silicide. A potential impact of our finding in forthcoming ultra-scaled Si technology is also discussed.



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