First-Principles Calculations on Lateral Heterostructures of Armchair Graphene Antidot Nanoribbons for Band Alignment

Modulating the electronic properties of the two-dimensional lateral heterostructures (2DLH) comprising one single class of materials is still a challenge. The understanding of the electronic properties of band alignments is highly needed for the demands of pertinent electronic devices. Herein, steered via first-principles calculations, three different methods including antidot-shape modification, width tailoring, and doping are applied to effectively modulate the electronic properties of an armchair graphene antidot nanoribbon (AGANR). As a result, the formation of 2DLH with both type-I and type-II band alignment can be achieved. Especially, a reference table of possible formation of heterostructures is presented, which is a recipe for designing electronic devices with different requirements. In addition, the gap scaling rule with odd–even characteristics of the AGANRs through width controlling is revealed that is beneficial for the computational screening of functional materials based on the energy gap. Finally, the transport properties of two typical heterostructures show the manifestation of the type-I and type-II band alignment. Our results provide the diverse schemes to realize two types of band alignments based on AGANR, which may have potential applications in optical devices like light-emitting diodes with type-I heterostructures and carrier separation like solar cells with type-II ones, respectively.