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.
Keywords: Doped SnO2, Electronic structure, DFT
When a peer-reviewed version of this preprint is available in the Beilstein Journals, this information will be updated in the information box above. If no peer-reviewed version is available, please cite this preprint using the following information:
Yu, J.; Wang, Y.; Huang, Y.; Wang, X.; Guo, J.; Yang, J.; Zhao, H. Beilstein Arch. 2020, 202068. doi:10.3762/bxiv.2020.68.v1
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