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Using large-scale DFT calculations, we have investigated the structural andelectronic properties of both armchair and zigzag graphdiyne nanotubes as afunction of size. To provide insight in these properties, we present newdetailed calculations of the structural relaxation energy, effectiveelectron/hole mass, and size-scaling of the bandgap as a function of size andchirality using accurate screened-exchange DFT calculations. These calculationsprovide a systematic evaluation of the structural and electronic properties ofthe largest graphdiyne nanotubes to date - up to 1,296 atoms and 23,328 basisfunctions. Our calculations find that zigzag graphdiyne nanotubes (GDNTs) arestructurally more stable compared to armchair GDNTs of the same size.Furthermore, these large-scale calculations allow us to present simpleanalytical formulae to guide future experimental efforts for estimating thefundamental bandgaps of these unique nanotubes as a function of chirality anddiameter. While the bandgaps for both the armchair and zigzag GDNTs can betuned as a function of size, the conductivity in each of these two differentchiralities is markedly different. Zigzag GDNTs have wider valence andconduction bands and are expected to have a higher electron- and hole-mobilitythan their armchair counterparts.

Structural and Electronic Properties of Graphdiyne Carbon Nanotubes from Large-Scale DFT Calculations