Structural and thermodynamic properties of some defects in SnO2

摘要

Different forms of tin-dioxide (SnO2) ceramic have been thoroughly studied in recent years because of its potential in sensing and fuel cells. The current findings used classical molecular dynamics simulations focused on the role of defects in tin-dioxide. The total energy of the NPT hoover ensemble at various temperatures has been calculated in order to determine the effects of oxygen vacancy and Ti substitutional defect in tin-dioxide. The results obtained suggest that Ti defect tends to lower the energy of the anatase tin-dioxide with increasing temperature. The radial distribution functions and the volume-temperature plots of the structures suggest the transformation of anatase to rutile tin-dioxide around 3000 K.