The Study of Electronic Density of States and Optical Properties of ZnO Nanotube by First-Principles

摘要

In this paper, we studied the electronic density of states (DOS) and optical properties Zn0 usingfirst-principles method. We find that the electronic density of states was different in bulk Zn0 and Zn0 nanotube. The DOS of bulk Zn0 spread at wide energy while the DOS of Zn0 nanotube concentrated in a narrow energy range. The peak around一18 eV moved to a higher energy. The peaks more than Fermi level concen-trated to the Fermi level, which meant the conductivity of Zn0 nanotube was better than that of bulk ZnO. Wealso calculated the optical properties of Zn0 nanotube. The optical properties showed that there were peaksaround 8 eV, which may come from electrons transition between Zn 3d and O2p states. Our calculation provided a reference for the application of Zn0 nanotube in optical devices.