پديدآورندگان :
Houshmand Fatemeh Department of Chemistry, Faculty of Science, University of K.N.Toosi, Tehran, Iran , Jalili Seifollah Department of Chemistry, Faculty of Science, University of K.N.Toosi, Tehran, Iran , Friedman R Department of Computational Chemistry and Biochemistry, Centre for Biomaterials Chemistry, Linnaeus University,
Sweden , Schofield Jeremy Chemical Physics Theory Group, Department of Chemistry,University of Toronto, 80 Saint George Street, Toronto, ON M5S 3H6, Canada
كليدواژه :
Graphdiyne nanotube , Carbon nanotubes , Density functional theory , Optical spectra , Bethe , Salpeter equation
چكيده فارسي :
We present a theoretical study of the electronic and optical properties of graphdiyne-based nanotubes (GDNT). These nanotubes result from the elongation of one-third of the covalent bands of conventional carbon nanotubes by the introduction of yne groups. In the present investigation, the structural, electronic and optical properties of GDNTs having different diameters have been studied systematically. We predict the structural and optical properties of GDNTs and influence of different chirality on these properties. All different studied chirality (armchair and zigzag edges) were studied by using Bethe-Salpeter/Density-functional calculations. The GDNTs display properties of semiconductor. Band structure of GDNTs shows that the magnitude of band gap is in close range (between 0.25 and 1 eV). The cohesive energies of GDNTs indicate that these carbon nanotubes are more stable than conventional carbon nanotubes with the same diameters. Optical spectrums of the GDNTs show that the exciton binding energies are anomalously large at about ~1 eV.
