Density Functional Theory Study on Anisotropic Arrangement of Interstitial Oxygen Atoms at (001) Interface of Oxide Precipitates in Si Crystal

The stability of the anisotropic oxygen (O) arrangement at the (001) interface of oxide precipitate (OP) in a Si crystal was analyzed by the density functional theory to understand the OP/Si interfacial structure and the gettering mechanism at the interface at an atomic level. In contrast to the case of the Si bulk, the O atoms align in one Si-Si zig-zag bond to some extent, then start to occupy other Si-Si bonds. After the O atoms are arranged in multiple series in the first interface layer to some extent, those in the second layer become more stable. This trend was confirmed for the second and third layers. The results support the existence of an experimentally observed transition layer with a composition of SiOx (x < 2) at the interface [Kissinger et al., ECS J. Solid State Sci. Technol., 9, 064002 (2020)]. Furthermore, several O alignments at the interface drastically reduce the formation energy of Si vacancies. The vacancies at the OP/Si interface were found to be effective gettering sites for Cu while the dangling bond was found to be an effective gettering site for Ni with a binding energy exceeding 1 eV.

Vacancy Species Produced by Rapid Thermal Annealing of Silicon Wafers

Rapid thermal annealing (RTA) of Czochralski silicon wafers at around 1260°C installs a depth profile of some vacancy species. Subsequent oxygen precipitation in such wafers is vacancy-assisted. The data on RTA-installed vacancy profiles - and the corresponding precipitate density profiles - suggest that there is a slow-diffusing vacancy species (Vs) along with two fast-diffusing species: a Watkins vacancy (Vw) manifested in irradiation experiments and fast vacancy (Vf) responsible for the high-T vacancy contribution into self-diffusion. The Vs species are lost during cooling stage of RTA, and the loss seems to occur by conversion of Vs into Vf followed by a quick out-diffusion of Vf. A model based on this scenario provides a good fit to the reported profiles of oxide precipitate density in RTA wafers for different values of TRTA and different cooling rates.

Effects of Titanium Oxide Precipitate on Acicular Ferrite Nucleation in Carbon Structural Steel

Removed at authors request