Figure 1

Energies of (a) ${\mathrm{BO}}_2$ and (c) uncomplexed ${\mathrm{O}}_2$ in the square (solid blue lines) and staggered (dashed red lines) configurations as functions of the Fermi level ($E_F$). Energies for the charge-neutral staggered configurations are set to zero. Horizontal solid lines in the central panel (b) emphasize the similarities between the two defects: The transition energies in each defect are nearly identical for both sq and st configurations. The location of $E_F$ at the ground-state transition of each defect is indicated by the squares.Reuse & Permissions

Figure 2

Diagrams of the lowest energy B binding sites in both the (a) square and (b) staggered ${\mathrm{BO}}_2$ complex are above the corresponding configurations of (c) and (d). (c) shows a schematic configuration-coordinate total energy diagram for recombination. The solid arrows indicate the recombination steps (1)–(4). The arrow marked $h\nu$ indicates band-to-band electronic excitation. (d) shows single-particle electronic-level positions during the recombination. Here squares (circles) represent electron (hole) occupied levels on step (2) [(4)]. The arrows labeled ($1^{\prime }$) and ($3^{\prime }$) indicate partial-reconfiguration $e^{-}$ and $h^{+}$-capture steps. Uncomplexed ${\mathrm{O}}_2$ diagrams are nearly identical, except for the increase of net charge by 1.Reuse & Permissions

Figure 3

Oxygen dimer diffusion pathway along $\{110\}$. (a)–(d) show key steps on the oxygen dimer pathway as it moves from between Si atoms 1 and 2 to between Si atoms 2 and 3. (e) shows the first step in moving the dimer further to between Si atoms 3 and 4.Reuse & Permissions