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Doping SnO2 crystal with increasing concentrations of Zn and Sb atoms: a quantum chemical analysis

Abstract:

Density functional theory (DFT) methodology was used to analyze the changes upon the physical properties of SnO 2 crystal as it is doped with increasing concentrations of Zn and Sb impurities. The dopant concentrations exploited here are 3.13 mol%, 6.25 mol%, and 9.38 mol%, in which Zn/Sb impurities replaced Sn host atoms in the crystalline lattice. To attain an adequate description of the intrinsic properties of the crystal, an oxygen deficiency (observed in pure SnO 2 experimental samples) was included within the supercell; such a defect could impact structural, electrical and electronic properties of the material. In this article, special attention was devoted to (i) energy gap modulations,(ii) electrical properties (isolator, n-type or p-type conductive), and (iii) magnetic properties. Our results indicate that tin dioxide may be a good candidate to replace indium-based transparent conductive oxides owing to its intrinsic …