Vertex-Atom-Dependent Rectification in Triangular h -BNC/Triangular Graphene Heterojunctions

First-principles calculations have shown dramatically unexpected rectifying regularities in particular heterojunction configurations with triangular hexagonal boron-nitride-carbon ( h -BNC) and triangular graphene (TG) sandwiched between two armchair graphene nanoribbon electrodes. When the triangular h -BNC and TG are linked by vertex atoms of nitrogen and carbon (boron and carbon), forward (reverse) rectifying performance can be observed. Moreover, for a certain linking mode, the larger the elemental proportion p (where p = N_boron + nitrogen /N_boron + nitrogen + carbon ) in the h -BNC, the larger the ratio for forward (reverse) rectification. A mechanism for these rectification behaviors is suggested. The findings provide insights into control of rectification behaviors in TG-based nanodevices.