Computational investigation of electronic and structural properties of BexZn1-xO nanotubes

Using first-principles calculations, we have investigated the structural and electronic properties of (10,0)single wall BexZn1-xO (x=0, 0.2, 0.4, 0.6, 0.8,1) nanotubes. The optimized structures of these nanotubes are obtained.We have also calculated the formation energy, band gap and Fermi energy for these nanotubes. Furthermore the bandstructure and density of states are calculated and discussed.

کلیدواژه ها:

BeO and Zno nanotubes ، Density Functional Theory ، Electronic properties