Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes.

Graphdiyne-based nanotubes (GDNTs) are a novel type of carbon nanotubes. While conventional carbon nanotubes (CNTs) are generated by rolling graphene sheets, GDNTs are generated by rolling sheets that are similar to graphene but where the edges are elongated by the introduction of additional acetylene bonds between vertices (C ₆ aromatic rings). Such nanotubes are predicted to have many useful practical applications, but a thorough understanding of the relationship between their structure and their physical properties is still missing. We present a theoretical study of the electronic and optical properties of GDNTs. The structural, electronic, and optical properties of GDNTs with different diameters (i.e., 2-10 additional acetylene bonds) have been studied systematically by using density function theory (DFT) and self-consistent charge density functional tight-binding (SCC-DFTB) and by solving the Bethe-Salpeter equation (BSE), with and without considering the electron-hole interactions. The results indicate that the GDNTs are semiconductors with the direct band gap in close range, which is beneficial for photoelectronic devices and applications. Moreover, the absorption spectra of the GDNTs with different edge structures, (armchair, and zigzag) revealed little differences between the optical spectra of armchair and zigzag GDNTs, which could mean that fine separation between those structures (a process that is likely difficult and expensive in practice) will not be necessary. Importantly, the nanotubes were highly stable based on their cohesive energies, and their exciton binding energies were as large as about ~ 1 eV. From a methodological point of view, SCC-DFTB was found to be in agreement with more elaborate DFT calculations for most systems. Graphical abstract.