Density functional calculations of carbon doping in III-V compound semiconductors
Latham, CD, Jones, R, Öberg, S and Briddon, PR (2001) Density functional calculations of carbon doping in III-V compound semiconductors Physical Review B: Condensed Matter and Materials Physics, 63 (15), 155202.
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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.
|Divisions :||Faculty of Engineering and Physical Sciences > Chemistry|
|Date :||15 April 2001|
|Identification Number :||10.1103/PhysRevB.63.155202|
|Related URLs :|
|Additional Information :||Copyright 2001 The American Physical Society.|
|Depositing User :||Symplectic Elements|
|Date Deposited :||14 Dec 2012 12:38|
|Last Modified :||23 Sep 2013 19:54|
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