Structural and electronic properties of Si/Ge nanoparticles

Abu Md Asaduzzaman, Michael Springborg

Research output: Contribution to journalArticle

25 Scopus citations

Abstract

Results of a theoretical study of the electronic properties of (Si)Ge and (Ge)Si core-shell nanoparticles, homogeneous SiGe clusters, and GeSi clusters with an interphase separating the Si and Ge atoms are presented. In general, (Si)Ge particles are more stable than (Ge)Si ones, and SiGe systems are more stable than GeSi ones. It is found that the frontier orbitals, that dictate the optical properties, are localized to the surface, meaning that saturating dangling bonds on the surface with ligands may influence the optical properties significantly. In the central parts we identify a weak tendency for the Si atoms to accept electrons, whereas Ge atoms donate electrons.

Original languageEnglish (US)
Article number165406
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume74
Issue number16
DOIs
StatePublished - Oct 18 2006

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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