Regensburg 2004 – scientific programme
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M: Metallphysik
M 18: Postersitzung
M 18.9: Poster
Tuesday, March 9, 2004, 14:30–16:30, Saal C
Structure and reactivity at the Titanium-Silicon interface — •Michael Schreiber, Igor Chaplygin, and Sibylle Gemming — Institut für Physik, Technische Universität, D-09107 Chemnitz
The preparation of structurally and electronically well-defined interfaces between metallic Ti and semi-conducting Si is complicated by the formation of crystalline and amorphous binary compounds with a wide compositional range. Molecular-dynamics density-functional calculations [1] are carried out for the prototype interface Ti(0001)|Si(111), where Ti5Si3, TiSi, and TiSi2 phases were observed experimentally. In accordance with those results, the first steps of the compound formation show that an amorphous film is accessible at temperatures, for which the crystalline binary compounds do not yet exhibit melting. The interface reaction is accompanied by an equilibration and reduction of the stress tensor components, which are present in the atomically flat interface due to the lattice mismatch between Si(111) and Ti(0001). Thus, the silicide formation is not only driven by the electronegativity difference of Ti and Si, but enhanced by an elastic contribution. [1] www.abinit.org