Silicon and silicon-nitrogen impurities in graphene: Structure, energetics, and effects on electronic transport
Silicon and silicon-nitrogen impurities in graphene: Structure, energetics, and effects on electronic transport
We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation energies and assess their abundance in realistic samples. We find that nitrogen, as well as oxygen and hydrogen, are …