First principle study on the electronic structure of fluorine-doped SnO2

The electronic properties of fluorine-doped SnO2 films were calculated using the plane-wave-based pseudopotential method based on the density functional theory within the local density approximation. The calculated band structure and density of states show that the band gap of SnO2 narrows due to the presence of the F impurity energy levels in the bottom of the conduction band. The energy of the valence electrons is reduced as the optical absorption edge shifts towards a higher frequency. The charge density and effective masses of carriers of fluorine-doped SnO2 were also calculated. (C) 2009 Elsevier Ltd. All rights reserved.