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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. pp. 155202-1.

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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.

Item Type: Article
Subjects : Chemistry
Divisions : Faculty of Engineering and Physical Sciences > Chemistry
Authors :
Latham, CD
Jones, R
Öberg, S
Briddon, PR
Date : 15 April 2001
DOI : 10.1103/PhysRevB.63.155202
Related URLs :
Additional Information : ©2001 The American Physical Society
Depositing User : Symplectic Elements
Date Deposited : 14 Dec 2012 12:38
Last Modified : 30 Jun 2017 13:56

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