Calculated Resistances of Single Grain Boundaries in Copper

As the width of a copper interconnect approaches an electron's mean free path length, its resistivity increases dramatically--a real problem in nanoelectronics. A main cause is electron scattering at grain boundaries (GBs), yet the specific resistivity of a s00exi00exn00exg00exl00exe GB remains unclear in general. The authors develop a fully atomistic first-principles technique to calculate this property, and the result for a coherent twin GB matches experiment well. They furthermore predict the resistivities of other GBs for which experimental data are lacking, and suggest a way to improve interconnect conductivity.