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Grain boundaries (GBs) are defects originating in multi-crystalline siliconduring crystal growth for device Si solar cell fabrication. The presence of GBschanges the coordination of Si, making it advantageous for charge carriers torecombine, which brings a significant reduction of carrier lifetimes.Therefore, GBs can be highly detrimental for device performances. Furthermore,GBs easily form vacancies with deep defect electronic states and are alsopreferential segregation sites for various impurity species, such as C, N, andO. We studied from first principles the correlation between structural,energetics, and electronic properties of the $\Sigma$3{111} Si GB with andwithout vacancies, and the segregation of C, N, and O atoms. C and O atomsstrongly increase their ability to segregate when vacancies are present.However, the electronic properties of the $\Sigma$3{111} Si GB are not affectedby the presence of O, while they can strongly change in the case of C. For Natoms, it is not possible to find a clear trend in the energetics andelectronic properties both with and without vacancies in the GB. In fact, as Nis not isovalent with Si, as C and O, it is more flexible in finding newchemical arrangements in the GB structure. This implies a stronger difficultyin controlling the properties of the material in the presence of N impurityatoms compared to C and O impurities.

The role of Si vacancies in the segregation of O, C, and N at silicon grain boundaries: An ab initio study