Defect reaction network in Si-doped GaAs: Numerical predictions

Technical Report · Wed Aug 01 00:00:00 EDT 2012

DOI:https://doi.org/10.2172/1051706· OSTI ID:1051706

Schultz, Peter Andrew ^[1]

---

1. Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

This Report characterizes the defect reaction network in silicon doped, n-type GaAs deduced from first principles density functional theory. The reaction network is deduced by following exothermic defect reactions starting with the initially mobile interstitial defects reacting with common displacement damage defects in Si-doped GaAs until culminating in immobile reaction products. The defect reactions and reaction energies are tabulated, along with the properties of all the silicon-related defects in the reaction network. This Report serves to extend the results for intrinsic defects in: P.A. Schultz and O.A. von Lilienfeld, “Simple intrinsic defects in GaAs”, Modelling Simul. Mater. Sci Eng., Vol. 17, 084007 (2009) and its numerical supplement in SAND 2012-2675, and the preliminary silicon defect network results in: P.A. Schultz, “First-principles defect chemistry for modeling irradiated GaAs and III-V semiconductors”, J. Rad. Effects, Res. and Eng. Vol. 30, p257 (2012).

• Research Organization: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
• Sponsoring Organization: USDOE National Nuclear Security Administration (NNSA)
• DOE Contract Number: AC04-94AL85000
• OSTI ID: 1051706
• Report Number(s): SAND--2012-6748
• Country of Publication: United States
• Language: English