Semiconducting Nanotubes Derived from a Rectangular Graphyne: A DFT Study

Proposing new ways to organize carbon in 2D nanomaterials has been a relevant strategy in the search for systems with targeted properties for different applications. One focus is the study of fully sp² nongraphitic networks, with successfully synthesized examples. Hybrid sp-sp² systems of the graphyne family are a related approach, and many systems have the honeycomb lattice as a base model. However, other examples have been inspired by other lattices as the recently proposed rγGY sheet, which features a semiconducting behavior with highly localized quasi-1D states. Here, we investigate how to tune rγGY properties by folding this sheet into nanotube forms. We elucidate mechanisms that determine their electronic structure by means of density functional theory calculations, as well as we identify the interplay involving chirality, diameter, and the emergence of dispersive/localized frontier states on gap modulation through simple extrapolated methods.