Atomistic Modeling of the Electrical Conductivity of Single‐Walled Carbon Nanotube Junctions

Carbon nanotubes (CNTs) have many interesting properties that make them a focus of research in wide range technological applications. In CNT films, the bottleneck charge transport is typically attributed to higher resistance at junctions, leading electrical characteristics are quite different from individual CNTs. Previous simulations confirm this; however, systematic study across junctions still lacking literature. Herein, density functional tight binding (DFTB) theory combined with nonequilibrium Green's functions (NEGF) method used systematically calculate current junctions. A random sampling approach sample an extensive library junction structures. The results demonstrate conductivity contacts depends on overlap area between and exponentially distances carbon atoms interacting Two models based solely atomic positions within developed evaluated: simple equation using only smallest C–C separation more sophisticated model all C atoms. These can be predict larger-scale where fabric structure known.