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

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

doi:10.1557/proc-564-103

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

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

Department of Physics

Research output: Contribution to journal › Conference article › peer-review

Abstract

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 language	English
Pages (from-to)	103-108
Number of pages	6
Journal	Materials Research Society Symposium - Proceedings
Volume	564
DOIs	https://doi.org/10.1557/proc-564-103
State	Published - 1999
Event	Proceedings of the 1999 MRS Spring Meeting - Symposium N: 'Advanced Interconnects and Contacts' - San Francisco, CA, United States Duration: 5 Apr 1999 → 7 Apr 1999

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title = "Dimer reconstruction at metal-silicide/silicon interfaces: A first-principles study",

abstract = "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.",

author = "Yu, {B. D.} and Y. Miyamoto and O. Sugino and A. Sakai and T. Sasaki and T. Ohno",

year = "1999",

doi = "10.1557/proc-564-103",

language = "English",

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journal = "Materials Research Society Symposium - Proceedings",

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TY - JOUR

T1 - Dimer reconstruction at metal-silicide/silicon interfaces

T2 - Proceedings of the 1999 MRS Spring Meeting - Symposium N: 'Advanced Interconnects and Contacts'

AU - Yu, B. D.

AU - Miyamoto, Y.

AU - Sugino, O.

AU - Sakai, A.

AU - Sasaki, T.

AU - Ohno, T.

PY - 1999

Y1 - 1999

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0033279368&partnerID=8YFLogxK

U2 - 10.1557/proc-564-103

DO - 10.1557/proc-564-103

M3 - Conference article

AN - SCOPUS:0033279368

SN - 0272-9172

VL - 564

SP - 103

EP - 108

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

Y2 - 5 April 1999 through 7 April 1999

ER -

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

Abstract

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