Insight into segregation sites for oxygen impurities at grain boundaries in silicon

The three-dimensional distribution of oxygen atoms segregated at Σ9{114} grain boundaries (GBs) in Czochralski-grown silicon ingots is analyzed within a high spatial resolution of less than 0.5 nm by atom probe tomography combined with a focused ion beam (FIB) operated at −150 °C. The analysis reveals a segregation of oxygen atoms within a range of 2.5 nm across the GB plane, which is much narrower in comparison with the previous reports obtained using a conventional FIB. The oxygen concentration profile accurately reflects the distribution of the segregation sites, which exist at bond-centered sites under tensile stresses above 2 GPa, as calculated by ab initio local stress calculations.