Abstract

K2Ti6O13 is a wide band gap semiconductor photocatalytic material. Its absorption spectrum is concentrated in the ultraviolet band, which limits its application as a photocatalyst. Doping can effectively improve its light absorption. Based on the first principles and the density functional theory, crystallographic properties, electronic properties and optical properties of pure K2Ti6O13 and of Zn-S, Ag-C, Ag-N and Ag-S co-doped K2Ti6O13 with different doping concentrations have been calculated and compared. The results show that K2Ti4Ag2O12N (Ag’s doping concentration is 33.33 % and that of N is 7.69 %) has the best absorption capacity of visible light. This study provides a valuable theoretical reference for the application and preparation of potassium titanate photocatalyst materials. Certain doping concentrations and doping atoms can be selected according to different needs to prepare potassium titanate with specific characteristics.

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