First - Principles Study On The Photocatalytic Regulation Of ZnO Nanomaterials By Chemical Modification

ZnO has a wide bandgap of3.37eV,making it only absorb ultraviolet light(5%of solar light), but the solar energy mainly distributed in the visible light region(about45%).In order to enhance the photocatalysis efficiency and considering manufacturing possibilities alone with system stabilities,the metal-nonmetal codoping is an effective method to adjust the bandgap of ZnO,but the mechanism of the influence of the doped element is not quite clear. On the other hand, nanoscale materials has better photocatalysis properties owing to its bigger specific surface and quantum efficiency.As oxygen vacancy and Oxygen molecule,water molecule are unavoidable in exiperiments and autual usage,the study of their influence is important in developing novel ZnO based ultraviolet detector matierials.The research we conducted is as follows:1Photocatalysis activity of V-N codoped wurtzite ZnO by first principles calculations2Electric structure and optical properties of Cr-N codoped ZnO systum3Band gap narrowing of Copper and Nitrogen codoped ZnO for enhanced photoelectrochemical water splitting using first-principles calculations4The study on oxygen vacancy and Oxygen, water vapor adsorption of ZnO monolayer as ultraviolet detector by first principles calculations...