A DFT/B3LYP Investigation of Sulfur Doping at 6.25% on ZnO Material

摘要

ZnO is a semiconductor material largely employed in the development of electronic and optical devices, as well as photocatalytic processes due to its single electronic property. Calculations based on DFT/B3LYP were performed to evaluate the electronic, optical and structural properties of S-doped ZnO material at 6.25 %. The theoretical results indicate the improvement of electronic and optical properties by decreasing the band-gap which caused by contribution of S atoms to Valence Band from energetic levels higher than O atoms. Such band-gap decrease allied to the direct conduction process expected to doped materials suggests the S-doped ZnO material as a viable alternative to application in the development of electro-optical devices to be applied in photocatalytic process. Structural results show that the doping process has low effect on lattice parameters of the ZnO material indicating that the compatibility between the doped ZnO material and the Si substrate is not changed.