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Title: Antisites in III-V semiconductors: Density functional theory calculations

Density functional based simulation, corrected for finite size effects, is used to investigate systematically the formation of antisite defects in III-V semiconductors (III = Al, Ga, and In and V = P, As, and Sb). Different charge states are modelled as a function of the Fermi level and under different growth conditions. The formation energies of group III antisites (III{sub V}{sup q}) decrease with increasing covalent radius of the group V atom though not group III radius, whereas group V antisites (V{sub III}{sup q}) show a consistent decrease in formation energies with increase in group III and group V covalent radii. In general, III{sub V}{sup q} defects dominate under III-rich conditions and V{sub III}{sup q} under V-rich conditions. Comparison with equivalent vacancy formation energy simulations shows that while antisite concentrations are always dominant under stoichiometric conditions, modest variation in growth or doping conditions can lead to a significantly higher concentration of vacancies.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [2]
  1. Engineering and Innovation, The Open University, Milton Keynes MK7 6AA (United Kingdom)
  2. Department of Materials, Imperial College London, London SW7 2AZ (United Kingdom)
  3. (Saudi Arabia)
  4. PSE Division, KAUST, Thuwal 23955-6900 (Saudi Arabia)
Publication Date:
OSTI Identifier:
22308967
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; CHARGE STATES; CONCENTRATION RATIO; CRYSTAL DEFECTS; CRYSTAL GROWTH; DENSITY FUNCTIONAL METHOD; FERMI LEVEL; FORMATION HEAT; POINT DEFECTS; SEMICONDUCTOR MATERIALS; SIMULATION; STOICHIOMETRY; VACANCIES