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

Abstract

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 \( p = N_{{\rm{boron}} + {\rm{nitrogen}}} /N_{{\rm{boron}} + {\rm{nitrogen}} + {\rm{carbon}}} \)) 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.