Electron-Surface\nScattering from First-Principles

Electron-surface scattering is important for many transport\nphenomena\nand practical applications. Particularly, the downscaling of microelectronics\ndemands higher electrical conductivity for interconnects, which are\ncurrently based on Cu, which suffers from strong surface scattering.\nHowever, much is still unclear, such as which surface orientation\ncauses stronger scattering. Existing theories require phenomenological\nparameters whose values are unknown unless fitted to experimental\ndata or based on assumptions, thereby limiting their accuracy and\npredictive power. Here we present an accurate, parameter-free approach\nthat enables an accurate calculation of electronic transport with\nsurface scattering. Then we apply it to study the conductivities of\nCu films with different surface orientations. Contrary to the common\nbelief that a more compact surface should have higher conductivity,\nwe find that (111) is less conductive than (001). This can be explained\nby the symmetry of the electronic structure. Furthermore, we propose\na phenomenological model that has a better fit to the first-principles\nresults than the conventional one. Our work offers insights into electronic\ntransport and enables accurate calculation, understanding, and prediction\nfor a broad range of systems where surface scattering matters.