Ab initio study of the structure and chemical bonding of stable Ge3Sb2Te6
2010 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 12, no 7, 1585-1588 p.Article in journal (Refereed) Published
The atomic arrangements and chemical bonding of stable Ge3Sb2Te6, a phase-change material, have been investigated by means of ab initio total energy calculations. The results show that an ordered stacking of Ge-Te-Ge-Te-Sb-Te-Te-Sb-Te-Ge-Te- is the most stable configuration in respect that the -Sb-Te-Te-Sb- configuration enhances the structure stability as analyzed by electron localization function (ELF) and bond energies. Ge3Sb2Te6 shows the character of a p-type semiconductor as seen from the density of states. The chemical bonding of Ge3Sb2Te6 is rather inhomogeneous; strong and weak covalence coexist between Te and Sb atoms, while the strength of the covalent bonding between Te and Ge atoms of various Te-Ge bonds is very close, whereas the interaction between the neighboring Te layers is a van der Waals-type weak bond. The bonding character of Ge3Sb2Te6 is assumed to be applied to the other pseudobinary nGeTe center dot mSb(2)Te(3) phase-change materials.
Place, publisher, year, edition, pages
2010. Vol. 12, no 7, 1585-1588 p.
IdentifiersURN: urn:nbn:se:uu:diva-137896DOI: 10.1039/b920990eISI: 000274243200020OAI: oai:DiVA.org:uu-137896DiVA: diva2:378702