Ab Initio Electronic Structure Investigation of Antimony-Doped SnO2 (110) Nanosheet

The structural and electronic properties of the pure and Sb-doped SnO2 (110) nanosheet at four different concentrations of doping were investigated at the PW91 level of density functional theory. The Sb3Sn13O32 nanosheet was found to be the most stable compound due to having the lowest formation energy. Moreover, an increase in the concentration of Sb dopants reduces the bandgap of the pure nanosheet due to the addition of one valence electron of antimony, which makes the nanosheet an n-type semiconductor and consequently results in a more electrical conductivity at room temperature. Examining the electronic density of states also demonstrated that the states that significantly contribute to electric conductivity are the s and p orbitals of the oxygen atoms. Our investigation widely supports the view that doping antimony impurities is an efficient way to increase the electronic conductivity of SnO2 (110) nanosheets.