Ab initio study of the distribution of point defects at grain boundaries in crystalline silicon

The segregation of a vacancy and phosphorus on inclined grain boundaries in crystalline silicon has been calculated. It has been found that the distribution of defects at boundaries under study depends both on the nature of a defect and on the local structure of the boundary. The parameters characterizing the local deformation of the tetrahedral environment of an atom at the boundary have been proposed. A linear correlation has been found between the energy of the distribution and proposed parameters.