Electronic properties of Ge-Si nanoparticles

Abu Asaduzzaman, M. Springborg

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

Using a parameterized density-functional tight-binding method we have calculated the electronic and structural properties of Ge-Si nanoparticles. Starting with a spherical part of a zinc-blende/diamond crystal (with the center of the sphere at the mid-point of a nearest-neighbour bond) we have constructed initial structures that subsequently were allowed to relax. Structures consisting solely of Ge atoms or solely of Si atoms were studied, together with core-shell structures for which one semiconductor forms a shell on the core of the other semiconductor. Moreover, homogeneous, ordered SiGe structures as well as structures with a semisphere of one semiconductor and a semisphere of the other were also considered. In analysing the results special emphasis is put on identifying particularly stable structures, on explaining the occurrence of those, on the spatial distribution of the frontier orbitals, and on the variation of the total energy with structure and composition.

Original languageEnglish (US)
Pages (from-to)213-216
Number of pages4
JournalEuropean Physical Journal D
Volume43
Issue number1-3
DOIs
StatePublished - Jul 1 2007

All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics

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