Abstract
First-principles calculation based on density functional theory (DFT) were employed to theoretically study the influence of partially replacing Sn4+ by Mg2+ on the electronic structure and optical properties of SnO2. The calculation results revealed that the Femi level shifted into the valence band, thereby indicating a p-type conductivity character. The energy band gap for SnO2 was found to be narrowed due to Mg2+ doping. Considering that the energy level for Mg 3s orbitals is comparable to that of O 2p orbitals, the localization behavior in the SnO2 valence band was modified. The imaginary part of dielectric functions' spectrum shifted towards lower energy after doping SnO2 with Mg2+, accompanied by an obvious redshift of the absorption edge. Furthermore, the absorption intensity for the doped systems was larger than that of pure SnO2 matrix in the low-energy region.
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