Effect of alloying elements Sb and V on the electronic structure of tin dioxide

The authors present theoretical and experimental studies of effect of alloying elements V and Sb on electrical properties of ceramic material based on tin dioxide. Theoretical modeling was carried out with the use of software package VASP, within the frame of formalism of density functional (DFT). Synthesis of ceramic based on tin dioxide was performed by traditional technology, under sintering temperature of 1300 °С, with different concentrations of dope additives of antimony (from 1% to 5 %). Material obtained with the use of vanadium, had low conductivity. Studies of the structure showed the complete dissolution of antimony tin dioxide. The calculations showed that the ceramic activation energy of stoichiometric ratio (SbSn 47O 96) = 1.19 eV of ceramics (VSn 47O 96) = 1.33 eV. Experimental studies have shown that increase of concentration of antimony oxide leads to decrease of the band gap from 1.33 eV to 0.75 eV. The difference between the calculated value of the activation energy of antimony-doped tin dioxide and experimental studies is 19 %.