Ab Initio Studies of Al and Ga Adsorption on 4H-SiC{0001} Surfaces

• Authors: E. Wachowicz , M. Sznajder , J. Majewski
• Languages of publication: EN

Abstracts

EN

Changes in the atomic and electronic structure of Si- and C-terminated 4H-SiC{0001} surfaces resulting from aluminium and gallium adsorption have been studied within density functional theory framework. Al and Ga coverages ranging from a submonolayer to one monolayer were considered. Our results show that Al binds more strongly to both surfaces than Ga. The binding is stronger to the C-terminated surface for both metals. The sites occupied by Al and Ga atoms at 1 monolayer are different and it is due to a different charge transfer from metal to the substrate.

Keywords

EN

68.47.Fg; 68.35.bg; 68.43.Bc; 68.43.Fg

Discipline

• 68.43.Bc: Ab initiocalculations of adsorbate structure and reactions(for electronic structure of adsorbates, see 73.20.Hb; for adsorbate reactions, see also 82.65.+r Surface and interface chemistry; heterogeneous catalysis at surfaces)
• 68.47.Fg: Semiconductor surfaces
• 68.43.Fg: Adsorbate structure (binding sites, geometry)
• 68.35.bg: Semiconductors

• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 122
• Issue: 6
• Pages: 1045-1048

Dates

published

2012-12

Contributors

author

E. Wachowicz

• Institute of Experimental Physics, University of Wrocław, pl. M. Borna 9, PL-50-204 Wrocław, Poland

author

M. Sznajder

• Institute of Physics, University of Rzeszów, PL-35-959 Rzeszów, Poland
• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, PL-00-681 Warszawa, Poland

author

J. Majewski

• Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, PL-00-681 Warszawa, Poland

References

• 1. A. Rizzi, R. Lantier, H. Lüth, Phys. Status Solidi A 177, 165 (2000)
• 2. S.W. King, R.F. Davis, C. Ronning, M.C. Benjamin, R.J. Nemanich, J. Appl. Phys. 86, 4483 (1999)
• 3. R.B. Capaz, H. Lim, J.D. Joannopoulos, Phys. Rev. B 51, 17755 (1995)
• 4. F.A. Ponce, C.G. Van de Walle, J.E. Northrup, Phys. Rev. B 53, 7473 (1996)
• 5. R. Di Felice, J.E. Northrup, J. Neugebauer, Phys. Rev. B 54, R17351 (1996)
• 6. P. Ferrara, N. Binggeli, A. Baldereschi, Phys. Rev. B 55, R7418 (1997)
• 7. M. Städele, J.A. Majewski, P. Vogl, Phys. Rev. B 56, 6911 (1997)
• 8. M. Rouhani Laridjani, P. Masri, J.A. Majewski, MRS Proc. 639, G11.34 (2000)
• 9. J. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejón, D. Sanchez-Portal, J. Phys., Condens. Matter 14, 2745 (2002)
• 10. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
• 11. N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)
• 12. A. Bauer, J. Kräußlich, L. Dressler, P. Kuschnerus, J. Wolf, K. Goetz, P. Käckell, J. Furthmüller, F. Bechstedt, Phys. Rev. B 57, 2647 (1998)
• 13. J. Sołtys, J. Piechota, M. Łopuszyński, S. Krukowski, New J. Phys. 12, 043024 (2010)
• 14. S.W. King, R.F. Davis, R.J. Nemanich, Surf. Sci. 602, 405 (2008)

Identifiers

DOI

10.12693/APhysPolA.122.1045