Tunable morphology of graphyne/graphene nanoscrolls via self-scrolling of nanoribbons on a CNT: A theoretical prediction

Graphyne/graphene nanoscroll (GY/G-NS) heterostructures, known for their enhanced synergistic performance, hold significant potential in catalysis and energy applications. To meet specific application needs, GY/G-NSs with tunable morphologies are highly desirable. In this study, we introduce three models, each consisting of a graphyne and a graphene nanoribbon placed near a carbon nanotube (CNT), with different initial relative positions for finding an appropriate way to fabricate GY/G-NSs. Molecular dynamics simulations reveal that when the CNT radius exceeds a critical value, it can effectively trigger the self-scrolling of the hybrid nanoribbons to form GY/G-NSs. Two types of configurations—interlaced and covered—are discovered using these models. These configurations can be switched by adjusting the nanoribbon lengths or the CNT radius. Furthermore, the relative positioning of the nanoscrolls within a covered GY/G-NS can be controlled by modulating the release mode of the ribbons on opposite sides of the CNT. This study provides insights into the tailored use of graphyne and graphene for custom heterojunctions in advanced applications.