Electronic Structure of Metals-Doped Anatase Calculated Using Periodic Boundary Conditions and Cluster Approach
Keywords:
cluster quantum chemical approach, electronic structure, anatase doped with metalsAbstract
Changes in the electronic structure of anatase doped with 3d and 4d metals, Sr, Ca and B/N were analyzed using a cluster approach (PM7, DFT, ab initio methods) and periodic boundary conditions (DFTB+, PM7 using super-cells with 18, 48, 64 and 108 TiO2 units). Most appropriate results were obtained using periodic boundary conditions and DFT methods. Embedding of impurities into the anatase structure leads to main changes in the electronic structure around the top of the valence band if the dopant has an excess of valence electrons with respect to Ti atoms or at the bottom of the conduction zone if the dopant has a lower number of valence electrons than Ti has.References
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