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Density-functional calculations of carbon doping in III-V compound semiconductors
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0003-0509-925X
School of Physics, University of Exeter.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Mathematical Science.ORCID iD: 0000-0002-0292-1159
Department of Physics, University of Newcastle.
2001 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 63, no 15, p. 155202-Article in journal (Refereed) Published
Abstract [en]

This article reports the results of investigations based on local-density-functional theory into the relative formation energies for single substitutional carbon atoms in nine III-V compound semiconductors. The calculations are performed using a supercell formalism derived from the AIMPRO real-space cluster method. Only a very slight trend is discernible down the periodic table. When a metal atom is replaced with carbon, it is energetically least favorable in the phosphides, very marginally lower energy in the arsenides, and ≈0.5-0.7 eV lower in the antimonides. The situation is approximately reversed when a P, As, or Sb atom is substituted by a C atom: for the In compounds the energy is ≈0.4-0.8 eV higher than for the Al and Ga compounds.

Place, publisher, year, edition, pages
2001. Vol. 63, no 15, p. 155202-
Keywords [en]
density functional theory, doping, semiconductors, III-V, 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-9370DOI: 10.1103/PhysRevB.63.155202Local ID: 7fa03d40-c1b9-11db-9ea3-000ea68e967bOAI: oai:DiVA.org:ltu-9370DiVA, id: diva2:982308
Note
Validerad; 2001; 20070221 (kani)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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