The first-principles study of Al adsorption on Si(001)2x1

C. B. Feng; Z. Q. Ma; F. Hong; Y. H. Li

doi:10.1117/12.792180

11 March 2008 The first-principles study of Al adsorption on Si(001)2×1

C. B. Feng, Z. Q. Ma, F. Hong, Y. H. Li

Proceedings Volume 6984, Sixth International Conference on Thin Film Physics and Applications; 698406 (2008) https://doi.org/10.1117/12.792180
Event: Sixth International Conference on Thin Film Physics and Applications, 2007, Shanghai, China

Abstract

First-principles calculations have been performed to study the adsorption of Aluminium(Al) on the Si(001)2×1 surface. The optimized geometries and electronic structures of the adsorption system were investigated. The adsorption energy at various adsorption coverages(Θ) from half a monolayer(ML) to one monolayer has been calculated. The most stable adsorption sites were consequently determined to be HH site and T3-T4 site, respectively. There is obvious evidence that the asymmetric aspect of the Si-Si dimer becomes the symmetric one which has been observed at the coverage of 0.5ML or 1ML. In addition, the bond length of Si-Si was found to be considerably elonged upon the Al adsorption. The work function calculations have shown that the aspect of work-function change for the Si(001) surface due to the adsorption of Al is different from that of the alkali metals adsorption reported in some previous works. The surface formation energy was also calculated. The absolute value of the surface formation energy was found to decrease with increasing coverage indicating that 1ML is not a saturation coverage. In order to shed light on the nature of the Al-Si bond and the character of silicon surface, the density of states and band structure of the system were calculated.

Citation Download Citation

C. B. Feng, Z. Q. Ma, F. Hong, and Y. H. Li "The first-principles study of Al adsorption on Si(001)2×1", Proc. SPIE 6984, Sixth International Conference on Thin Film Physics and Applications, 698406 (11 March 2008); https://doi.org/10.1117/12.792180

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