Effect of K Doping on Electronic Structure and Optical Properties of Wurtzite ZnO
Due to the wide band gap of pure wurtzite ZnO,most of the visible light was not be absorbed,four kinds of K-doped ZnO supercell models were constructed by using the first principles based on density functional theory,and four models are geometrically optimized,and then the energy band structure,density of states and light absorption performance of KXZn1-XO are calculated.The results show that the band gap of pure zinc oxide calculated by general gradient approximation(GGA)+U method is 3.373 eV,which is consistent with the experimental value.With the increase of K doping concentration X,the band gap of ZnO firstly increases,then decreases and finally increases.The absorption edge band of KXZn1-XO shifts blue firstly and then red.
K dopingwurtzite ZnOfirst principleselectronic structureoptical properties
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