Abstract
The distribution of dopants significantly influences the properties of semiconductors, yet effective modulation and separation of p-type and n-type dopants in homogeneous materials remain challenging, especially for nanostructures. Employing a bond orbital model with supportive atomistic simulations, we show that axial twisting can substantially modulate the radial distribution of dopants in Si nanowires (NWs) such that dopants of smaller sizes than the host atom prefer atomic sites near the NW core, while dopants of larger sizes are prone to staying adjacent to the NW surface. We attribute such distinct behaviors to the twist-induced inhomogeneous shear strain in NW. With this, our investigation on codoping pairs further reveals that with proper choices of codoping pairs, e.g. B and Sb, n-type and p-type dopants can be well separated along the NW radial dimension. Our findings suggest that twisting may lead to realizations of p-n junction configuration and modulation doping in single-crystalline NWs.