First-principles Study on Photocatalytic Properties of Ag-O-N Co-doped Zinc Blende ZnS
WU Fangdi1, HU Jiapeng1, YANG Zitao1, ZHENG Huidong2
1 Fujian Provincial Key Laboratory of Eco-Industrial Green Technology, Wuyi University, Wuyishan 354300, China 2 College of Chemical Engineering,Fuzhou University, Fuzhou 350108, China
Abstract: The crystal structure, charge distribution, energy band, density of states and optical properties of Ag, O, N, Ag-O, Ag-N and Ag-O-N doped zinc blende ZnS were calculated by first-principles method. The results show that the influence of N and O on the lattice structure is greater than that of Ag. The results of structure optimization and charge distribution show that the lattice distortion increases with the increase of doping components. The lattice distortion can promote the separation of photogenerated electrons and holes, which is conducive to the photocatalytic reaction process. The calculation of formation energy shows that N is the most easily doped, and the more doped components, the more difficult the doping is. The results show that the band gap of all doped systems of ZnS decreases, Ag, N doped ZnS is more conducive to the top of valence band moves up than O doped ZnS, and part of the energy band crosses fermi level to form transition energy level for electron transition, which is conducive to photocatalytic reaction. Compared with Ag, O, N doped ZnS, the top of valence band of Ag-O, Ag-N and Ag-O-N co-doped ZnS is further moved up. Therefore, co-doped ZnS should be more conducive to photocatalytic reaction. The absorption peak of Ag-O-N co-doped ZnS is the largest in the visible region, which is conducive to improve the utilization of visible light.
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