Dimer reconstruction at metal-silicide/silicon interfaces: A first-principles study

B. D. Yu, Y. Miyamoto, O. Sugino, A. Sakai, T. Sasaki, T. Ohno

Research output: Contribution to journalConference articlepeer-review


By employing first-principles total-energy calculations we studied the atomic and chemical structure of NiSi2/Si(001) and CoSi2/Si(001) interfaces that are of great importance in under-standing electronic properties, such as the Schottky-barrier height, of metal-silicide/silicon junctions. We found a new structural model that is more stable than previously proposed models of interface structures and well explains existing experimental data. The new interface model consists of sevenfold-coordinated interfacial metals and a 2×1 periodic array of interfacial Si dimers, similar to the Si(001) 2×1 surface reconstruction, reducing the number of dangling bonds.

Original languageEnglish
Pages (from-to)103-108
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
StatePublished - 1999
EventProceedings of the 1999 MRS Spring Meeting - Symposium N: 'Advanced Interconnects and Contacts' - San Francisco, CA, United States
Duration: 5 Apr 19997 Apr 1999


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