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Electronic structure calculations for substitutional copper and monovacancies in silicon
Laboratory of Physics, Helsinki University of Technology.
Laboratory of Physics, Helsinki University of Technology.
Department of Physics, University of Oslo.
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2006 (English)In: Physica Scripta, ISSN 0031-8949, E-ISSN 1402-4896, Vol. 2006, no T126, p. 61-64Article in journal (Refereed) Published
Abstract [en]

Two different computer program packages based on the self-consistent local-spin-density approximation-aimpro and vasp-are employed in this study of substitutional copper CuSi and monovacancies VSi in silicon, including the effects of their charge state. The programs differ in the types of basis sets and pseudopotentials they use, each with their own relative merits, while being similar in overall quality. This approach aims to reduce uncertainty in the results, particularly for small or subtle effects, where the risk is greatest that the conclusions are affected by artifacts specific to a particular implementation. The electronic structures of the two defects are closely related, hence they are expected to behave in a similar manner. For both defects structural distortions resulting in lower point group symmetries than Td (the highest possible) are found. This is in good agreement with the results of previous studies of VSi. Much less is known about symmetry-lowering effects for CuSi; however, the electronic levels of CuSi have been measured accurately, while those for VSi are less accessible. Calculating them is a challenging task for theory. The strategy we adopt, based purely on comparing total energies of supercells in different charge states, with and without model defects, reproduces the three known levels for CuSi reasonably well. Satisfactory results are also obtained for VSi in so far as can be judged for this more complex case.

Place, publisher, year, edition, pages
2006. Vol. 2006, no T126, p. 61-64
Keywords [en]
density functional theory, doping, point defects, impurities, lattice vacancies, electronic band structure, electronic energy levels, Jahn-Teller effect, semiconductors, silicon, Si, copper, Cu, Natural sciences - Physics, Materials science - Functional materials
Keywords [sv]
Naturvetenskap - Fysik, Teknisk materialvetenskap - Funktionella material
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-26833DOI: 10.1088/0031-8949/2006/T126/014ISI: 000246789700015Scopus ID: 2-s2.0-33750826129Local ID: 0172f9e0-bb7d-11db-b560-000ea68e967bOAI: oai:DiVA.org:ltu-26833DiVA, id: diva2:1000013
Conference
Nordic Semiconductor Meeting : 18/08/2005 - 19/08/2005
Note
Validerad; 2006; 20070213 (kani); Konferensartikel i tidskriftAvailable from: 2016-09-30 Created: 2016-09-30 Last updated: 2018-07-10Bibliographically approved

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