Effect of hydrogenation on P/Si(001)-(1 x 2)

Cakmak M., Aydugan Z., Alkan B.

SURFACE SCIENCE, vol.601, no.6, pp.1489-1493, 2007 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 601 Issue: 6
  • Publication Date: 2007
  • Doi Number: 10.1016/j.susc.2007.01.017
  • Journal Name: SURFACE SCIENCE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1489-1493
  • Gazi University Affiliated: Yes


Ab initio calculations, based on pseudopotentials and density functional theory, have been performed to investigate the effect of hydrogenation on the atomic geometries and energetics of substitutional phosphorus (P) on the generic Si(001)-(1 x 2) surface. For the 0.5 ML coverage of P, we have considered three different substitutional sites: (i) the mixed Si-P dimer structure (i.e., the P-nondiffused case), (ii) P-interdiffused to the second layer Si (i.e., intermixed P-Si bond structure) and (iii) P-interdiffused to the third layer Si. We have found that the mixed Si-P dimer structure is 0.79 eV/dimer energetically more favorable than the P-interdiffused case. However, for the hydrogenation of above cases, we have found that the situation is reversed and the interdiffused case is 0.3 eV/dimer energetically more favorable than the P-nondiffused case. Reductions in the number of P-Si is identified as a contributing factor which determines energetically the stable structures during P on Si(001). (c) 2007 Elsevier B.V. All rights reserved.