We employed computational methods to study applications of carbon nanostructures as electrical energy storage media (supercapacitors) and nanoelectronic devices (including 3D nanomeshes and heterojunctions). A heuristic model based on density functional theory is built to understand fundamental energy storing mechanisms supercacitors, thereby pointing out the key role played by pore curvature on the storage performance. The electronics applications in carbon nanomeshes are studied using a quantum transport approach within Landauer-Buttiker theory and Green’s functions formalism. We emphasize the role of modeling in providing a precise understanding of processes responsible for a given functionality, and how simulations can be used to enhance desired properties and suppress unwanted ones
Oak Ridge National Laboratory, USA