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Crystal structure and electronic properties of SnO2 doped with non-metal elements (F, S, C, B, and N) were studied using first-principles calculations. The theoretical results show that doping of non-metal elements cannot change the structure of SnO2 but result in a slight expansion of the lattice volume. The most obvious finding from the analysis is that F-doped SnO2 has the lowest defect binding energy. The doping with B and S introduced additional defect energy levels within the forbidden bandgap, which improved the crystal conductivity. The Fermi level shifts up due to the doping with B, F, and S, while the Fermi level of SnO2 doped with C or N has crossed the impurity level. The Fermi level of F-doped SnO2 is inside the conduction band, and the doped crystal possesses metallicity. The optical properties of SnO2 crystals doped with non-metal elements were analyzed and calculated. The SnO2 crystal doped with F had the highest reflectivity in the infrared region, and the reflectance of the crystals doped with N, C, S, and B decreased sequentially. Based on this theoretical calculations, F-doped SnO2 is found to be the best photoelectric material for preparing low-emissivity coatings.

The crystal structure, electronic properties of F, S, C, B and N doped SnO2 were studied with the First-Principle Method. The theoretical results show that doping of non-metal elements did not change the structure of SnO2 but result in slight lattice volume expansion. The dope of the non-metal elements of B, F, and S cause the Fermi level to shift upThe most obvious finding to emerge from the analysis is that F-doped SnO2 has the lowest defect binding energy, stable crystal structure, and the easiest doping. The B, F, and S element doped SnO2 can modulate the fermi level. The doping of the B and S elements introduced additional defect energy levels to appear within the forbidden band-gap，which improved the crystal conductivity. Analysis of the energy band structure of SnO2 crystals doped with C and N elements shows that the Fermi level has crossed the impurity level. The Fermi level of F doped SnO2 is inside the conduction band, and the doped crystal has metallicity. The optical properties of SnO2 crystals doped with non-metallic elements were analyzed and calculated. The SnO2 crystal doped with F element had the highest reflectivity in the infrared region, and the reflectance of the crystals doped with N, C, S, and B elements decreased sequentially. Based on this theoretical calculations, F doped SnO2 is found to be the best photoelectric material for for preparing low-e thin film.