Electronic structure of SnO 2 when doped with Sb and V

There was carried out theoretical and experimental investigation of the influence of Sb and V dopes on the electrophysical properties of the SnO2-based ceramic materials. Modeling was done with the help of the program package VASP within the density functional formalism. The SnO2-based ceramics was synthesized according to the standard technology at the sintering temperature 1300 ºС with different Sb dope concentrations (1 to 5 %). The material made with V dopes had a low electrical conductivity. The structure investigation showed Sb being completely dissolved in the SnO2. The calculations showed that the activation energies are Egap(SbSn47O96)= 1.19 eV and Egap(VSn47O96)= 1.33 eV. The experimental investigation showed that the increase of the stibium oxide concentration leads to the decrease of the band-gap energy from 1.33 eV to 0.75 eV. The difference between the calculated activation energy value of the Sb-doped SnO2 and that obtained from the experiments is 19 %.