Beck, M. J. and van de Walle, A. and Asta, M. (2004) Surface energetics and structure of the Ge wetting layer on Si(100). Physical Review B, 70 (20). Art. No. 205337. ISSN 1098-0121. http://resolver.caltech.edu/CaltechAUTHORS:BECprb04
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Ge deposited on Si(100) initially forms heteroepitaxial layers, which grow to a critical thickness of ~3 MLs before the appearance of three-dimensional strain relieving structures. Experimental observations reveal that the surface structure of this Ge wetting layer is a dimer vacancy line (DVL) superstructure of the unstrained Ge(100) dimer reconstruction. In the following, the results of first-principles calculations of the thickness dependence of the wetting layer surface excess energy for the c(4×2) and 4×6 DVL surface reconstructions are reported. These results predict a wetting layer critical thickness of ~3 MLs, which is largely unaffected by the presence of dimer vacancy lines. The 4×6 DVL reconstruction is found to be thermodynamically stable with respect to the c(4×2) structure for wetting layers at least 2 ML thick. A strong correlation between the fraction of total surface induced deformation present in the substrate and the thickness dependence of wetting layer surface energy is also shown.
|Additional Information:||©2004 The American Physical Society. Received 27 January 2004; revised 2 July 2004; published 23 November 2004. This work was supported by the National Science Foundation under Program No. DMR-0102794, and made use of computing resources provided by NPACI at the University of Michigan. The authors also thank P. W. Voorhees for helpful discussions.|
|Subject Keywords:||germanium; silicon; elemental semiconductors; semiconductor epitaxial layers; interface structure; wetting; ab initio calculations; vacancies (crystal); surface reconstruction; surface energy; deformation|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Lindsay Cleary|
|Deposited On:||02 Oct 2006|
|Last Modified:||26 Dec 2012 09:03|
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