Controlling Diffusion of Lithium in Silicon Nanostructures

The ability to control the diffusion of dopants or impurities is a controlling factor in the functionalization of materials used in devices both at the macro- and nanoscales. At the nanoscale, manipulating diffusion of dopants is complicated by a number of factors such as the role of quantum confinement and the large surface to volume ratio. Here we examine Li in Si nanostructures, as atoms with low atomic mass such as Li can be used as a carrier for energy storage with high specific energy capacity. Specifically, Li-ion batteries with specific energy capacity as high as 4200 mA h g(-1) using Si nanowires as anodes have been achieved. Using ab initio calculations, we determine how the factors of size and dimensionality can be used to achieve an optimal diffusion of Li atoms in Si nanostructures.