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DFT calculations of tin dioxide crystals containing heavily-doped fluorine

Abstract:

First-principles calculations based on the density functional theory (DFT) within the generalized gradient approximation have been used in the present research. Fluorine doping in the SnO<inf>2</inf> crystals has been carried out considering a number of different defect concentrations. Dopant influence upon structural, electronic and electrical properties of the tin dioxide has been discussed in detail. The system presents n-type electrical conductivity relating our work directly to a number of empirical studies in this area. An experimental fact that n-type conductivity tends to decrease at rather high fluorine impurity rates has been explained at the theoretical level.