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Equilibrium As concentration and concentration as a function of the total chemical As concentration for . Solid lines are plotted with correction for vacancy formation energy and broken lines are plotted with DFT formation energies. Smaller clusters don’t appear due to low concentration.
Stress effects on As and cluster concentration under biaxial stress. Note that the two dominant complexes, As and , have minimal stress effects.
Equilibrium concentrations of As and cluster as a function of total As concentration under biaxial stress.
Formation energy of clusters. When the experimental vacancy formation energy [ (Ref. 13)] is used, formation energies increase by about . The experimental value of the V formation energy was calculated by subtracting the migration barrier (, DFT value) from the activation enthalpy [ (Ref. 13)]. In the second row, the first value is based on the DFT result, and the second is based on the experimental V formation energy.
Induced hydrostatic strain for As and complexes. As produces small lattice expansion and complexes result in lattice contraction.
Induced hydrostatic strain due to As, , and free electrons and holes. The numbers in parentheses are extracted from Cargill et al. (Ref. 18). Note that in spite of longer As–Si bond length in supercell (Table IV), the lattice undergoes contraction.
Local lattice structure around an As atom in the Si lattice compared to atomic spacing in pure Si.
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