Grain boundaries are important in semiconductors, due to their mechanical and electrical properties.
They are extremely important in polycrystalline semiconductors, commonly found in microelectronic devices such as integrated circuit interconnects. They may provide preferential sites for point defects, and also provide low-energy diffusion pathways. Therefore, our first goal is to determine the energies of the competing structures. This computational power allows us to perform the necessary calculations for these grain boundaries. We constructed eight possible structures, each with approximately 400 atoms.