Abstract
In order to investigate the electronic structures and optical properties of Al-doped ZnO materials, the characteristics such as band structure, density of states, complex dielectric constant of pure ZnO nanowires and Al-doped ZnO were studied by using first-principle method based on the density function theory (DFT). With the Al doping increasing, the band gap of Al-doped ZnO narrows, which is different from that of Al-doped ZnO nano-thin films. It supplies the theoretical reference value for the modulation of the band gap and optical properties of Al-doped ZnO.
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