Ab-initio calculation of the β-SiC/Ni interface

A. Blasetti, G. Profeta, S. Picozzi, A. Continenza, Arthur J Freeman

Research output: Chapter in Book/Report/Conference proceedingConference contribution

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-termiuated 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.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium Proceedings
Pages294-299
Number of pages6
Volume680
Publication statusPublished - 2001
Event2001 MRS Spring Meeting - San Francisco, CA, United States
Duration: Apr 16 2001Apr 20 2001

Other

Other2001 MRS Spring Meeting
CountryUnited States
CitySan Francisco, CA
Period4/16/014/20/01

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Blasetti, A., Profeta, G., Picozzi, S., Continenza, A., & Freeman, A. J. (2001). Ab-initio calculation of the β-SiC/Ni interface. In Materials Research Society Symposium Proceedings (Vol. 680, pp. 294-299)