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Ab-Initio Calculation of the β-SiC/Ni Interface

Published online by Cambridge University Press:  21 March 2011

A. Blasetti ,
G. Profeta ,
S. Picozzi ,
A. Continenza  and
A. J. Freeman
A. Blasetti
Affiliation:
INFM - Dip. Fisica, Univ. L'Aquila, 67010 Coppito (L'Aquila), Italy
G. Profeta
Affiliation:
INFM - Dip. Fisica, Univ. L'Aquila, 67010 Coppito (L'Aquila), Italy
S. Picozzi
Affiliation:
INFM - Dip. Fisica, Univ. L'Aquila, 67010 Coppito (L'Aquila), Italy
A. Continenza
Affiliation:
INFM - Dip. Fisica, Univ. L'Aquila, 67010 Coppito (L'Aquila), Italy
A. J. Freeman
Affiliation:
Dept. of Phys. and Astron., Northwestern University, Evanston, IL 60208 (U.S.A.)
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Abstract

We investigate the adsorption of a Ni monolayer on the β-SiC(001) surface by means of highly precise first-principles all-electron FLAPW calculations. Total energy calculations for the Si- and C-terminated surfaces reveal high Ni adsorption energies, with respect to other metals, confirming the strong reactivity and the stability of the transition metal/SiC interface. These high binding energies, about 7.3-7.4 eV, are shown to be related to strong p-d hybridization, common to both surface terminations and different adsorption sites, which, despite the large mismatch, may stabilize overlayer growth. A detailed analysis of the bonding mechanism, in terms of density of states and hybridization of the surface states, reveals the strong covalent character of the bonding. We also calculate and discuss the Schottky barrier heights at the Ni/SiC junction for both terminations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 680: Symposium E – Wide Bandgap Electronics , 2001 , E9.21
Copyright
Copyright © Materials Research Society 2001

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References

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