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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.
Author(s): Jones R; Briddon PR; Latham CD; Oberg S
Publication type: Article
Publication status: Published
Journal: Physical Review B (Condensed Matter and Materials Physics)
ISSN (print): 1098-0121
ISSN (electronic): 1550-235X
Publisher: American Physical Society
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