Physical Review B, 63(15), 155202 (2001)

Density-functional calculations of carbon doping in III-V compound semiconductors

C. D. Latham (a), R. Jones (a), S. Öberg (b), P. R. Briddon (c)

(a) School of Physics, University of Exeter, Exeter, EX4 4QL, United Kingdom

(b) Department of Mathematics, University of Luleå, Luleå, SE-97187, Sweden

(c) Department of Physics, The University of Newcastle upon Tyne, Newcastle upon Tyne NE1 7RU, United Kingdom

(Received 17th July 2000; published 29th March 2001)

Abstract

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 approximately 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 approximately 0.4-0.8 eV higher than for the Al and Ga compounds.

DOI: 10.1103/PhysRevB.63.155202

PACS: 61.72.Bb, 61.72.Ji, 61.72.Vv, 71.15.Nc

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