Articles you may be interested in Molecular adsorption on silicon (001): A systematic evaluation of size effects in slab and cluster models AIP Advances 3, 042117 (2013) Nickel is increasingly used in both IC and photovoltaic device fabrication, yet it has the potential to create highly recombination-active precipitates in silicon. For nearly three decades, the accepted nickel diffusivity in silicon has been D Ni ðTÞ ¼ 2:3  10 À3 expðÀ0:47 eV=k B TÞ cm 2 /s, a surprisingly low value given reports of rapid nickel diffusion in industrial applications. In this paper, we employ modern experimental methods to measure the higher nickel diffusivity D Ni ðTÞ ¼ ð1:69 6 0:74Þ Â 10 À4 expðÀ0:15 6 0:04 eV=k B TÞ cm 2 /s. The measured activation energy is close to that predicted by first-principles theory using the nudged-elastic-band method. Our measured diffusivity of nickel is higher than previously published values at temperatures below 1150 C, and orders of magnitude higher when extrapolated to room temperature. V C 2013 AIP Publishing LLC.

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The sites, gap levels, and migration barriers of interstitial H in Si are predicted. The hydrogenation of C‐rich Si results in the formation of H2*(C) and C2H2, in contrast to FZ‐Si where H2 molecules dominate. The fully saturated vacancy (VH4) also forms. This complex is normally stable up to 650 °C. However, in C‐rich Si, VH4 anneals around 550 °C while the VH3HC complex appears. There, C replaces one of the four Si nearest‐neighbors to the vacancy. This implies that VH4 begins to diffuse at 550 °C, and then traps at Cs. This in turn implies that all the VHn complexes (n = 1, 2, 3, 4) are mobile at moderate temperatures. In this paper, we discuss the energetics of H in Si, summarize the key experimental and theoretical results about H interactions in C‐rich Si, and discuss the migration paths and activation energies of the four VHn complexes.

Complexes containing four Cu impurities in Si are systematically investigated using density functional theory. The complexes include various combinations of substitutional and interstitial copper. The structures, formation and binding energies, approximate gap levels, and vibrational spectra are calculated and the results compared to the measured properties of the Cu PL defect. The best candidate out of those investigated is the Cu s1 Cu i3 complex recently proposed by Shirai et al. [J. Phys: Condens. Matter 21, 064249 (2009)]. The estimated positions of the gap levels of Cu s1 Cu in , with n = 0, . . . ,3, suggest a straightforward explanation as to why only the defects Cu s and Cu s1 Cu i3 occur in high-resistivity material.

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