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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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 ≈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 :	Name Email ORCID Latham, CD Jones, R Öberg, S Briddon, PR
Date :	15 April 2001
DOI :	10.1103/PhysRevB.63.155202
Related URLs :	http://link.aps.org/doi/10.1103/PhysRevB...
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
URI:	http://epubs.surrey.ac.uk/id/eprint/741008

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