First principles study of the electronic structure and optical properties of In, Cr, Sb doped BiOIO3
On the basis of first principles, the theoretical mechanism of the electronic structure and optical properties of In, Cr, Sb doped BiOIO3 were investigated. The band gap of BiOIO3 and In, Cr, Sb-doped BiOIO3 is 1.910, 1.837, 1.777 and 1.603 eV, respectively. Comparing with BiOIO3 , the doping of In, Cr, and Sb elements changes the mode of jumping from indirect bandgap to direct bandgap. This difference implies that the energy required for the transition is lowered after doping. Meanwhile, the Cr-doped system exhibits n-type semiconductor properties, indicating that the introduction of Cr accelerates the electron migration rate, resulting in higher electrical conductivity of Cr-doped BiOIO3 . It is discovered that the absorption capacity of BiOIO3 doped with Cr elements in ultraviolet light and infrared light region can be greatly improved, as is the photocatalytic activity of visible light. The birefringence at 1064 nm of BiOIO3 crystal doped with In, Cr, and Sb is 0.227,0.141, and 0.247, respectively. Doping with In and Sb enhances the birefringence while doping with Cr decreases the birefringence.
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