Effect of different impurities Pt, Sb, Ti, Cu, and Fe on structural and electronic properties of SnO2 nanolayer from first-principles methods

In the present research, the structural and electronic properties of SnO2 nanolayer have been investigated using Quantum ESPRESSO integrated suite based on density-functional theory using ultrasoft pseudopotential approach and the generalized-gradient approximation. The pure structure of this slab model of SnO2 is semiconductor. The aim of this research is to investigate the effect of the impurities Pt, Sb, Ti, Cu, and Fe (in the magnetic part) on the aforementioned properties of SnO2 nanolayer. Examining the related bond lengths, band structures and density of states indicate that adding Pt, Sb, Ti, and Cu impurities enhances the conductivity of SnO2 nanolayer; adding Fe impurity also induces magnetic properties to the nanolayer.