Effect of Te doping in SnO2 in Sn and O sites: A DFT study

In this work, we have studied the electronic properties of SnO2 by employing the density functional theory. The aim of the work is to study the comparative effect of Te doping in SnO2 in Sn and O sites. The CASTEP module is used for the simulation. 2 x 2 x 2 lattice of SnO2 was used for the study of the band structure and density of state. The electronic properties change significantly on doping the sample with Te. Also, when Te is doped in different quantities and at different sites in SnO2, the bandgap is overlapped in 0.75% Te doping at O site and the maximum is found to be 0.587 eV in 0.75% Te doping at Sn site. For pure SnO2, the bandgap is 1.064. Hence SnO2 when doped with Te influences the conductivity.