Structural and electronic properties of metal-silicide/silicon interfaces:A first-principles study

Citation
Bd. Yu et al., Structural and electronic properties of metal-silicide/silicon interfaces:A first-principles study, J VAC SCI B, 19(4), 2001, pp. 1180-1185
Citations number
31
Language
INGLESE
art.tipo
Article
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Material Science & Engineering
Journal title
JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B
ISSN journal
1071-1023 → ACNP
Volume
19
Issue
4
Year of publication
2001
Pages
1180 - 1185
Database
ISI
SICI code
1071-1023(200107/08)19:4<1180:SAEPOM>2.0.ZU;2-Z
Abstract
By employing first-principles total-energy calculations we studied the elec tronic and structural properties of the NiSi2/Si(001) and CoSi2/Si(001) int erfaces. We found a new structural model that is energetically more stable than previously proposed models and well explains an experimentally observe d 2 x I interfacial ordering. The new model is characterized by sevenfold-c oordinated interface metals and interface Si dimers, and is achieved by com promising the bonding configuration of the interface metals and the reducti on of the number of interface Si dangling bonds. The underlying mechanism o f the model is in contrast to that of a semiconductor-surface reconstructio n. Finally, the interfacial electronic properties are also presented to giv e a physical insight into the microscopic mechanism for the Schottky-barrie r formation at metal/semiconductor junctions. (C) 2001 American Vacuum Soci ety.