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This figure shows the steps of I-V recombination: (a) the defect, (b) the initial bond defect, (c) the transition state, and (d) the recovered silicon lattice. For annihilation, the following steps are shown: (e) the defect, (f) the initial bond defect, (g) the transition state, and (h) and the recovered defect. For clarity, we number the atoms that are strongly involved in each mechanism. The silicon interstitial in each case is colored black.
Isosurface maps of electron localization functions (ELFs) for the intial bond defect, the transition state, and the final state for the annihilation [(a)–(c)], AsV annihilation [(d)–(f)], annihilation [(g)–(i)], and [(j)–(l)], respectively. The ELF isosurfaces are set to 0.65. As atoms are circled.
Energy gain and annihilation energy barriers in eV for the reactions of and to form . The indicated initial positions of As atoms are labeled in Fig. 1.
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