Floriano, Emerson [UNESP]Scalvi, Luis [UNESP]Sambrano, Julio Ricardo [UNESP]2016-03-022016-03-022014Current Physical Chemistry, v. 4, n. 1, p. 15-20, 2014.1877-9468http://hdl.handle.net/11449/135625We have used the periodic quantum-mechanical method with density functional theory at the B3LYP hybrid functional level in order to study the doping of SnO2 with pentavalent Sb5+. The 72-atom 2x3x2 supercell SnO2 (Sn24O48) was employed in the calculations. For the SnO2:4%Sb , one atom of Sn was replaced by one Sb atom. For the SnO2:8%Sb, two atoms of Sn were replaced by two Sb atoms. The Sb doping leads to an enhancement in the electrical conductivity of this material, because these ions substitute Sn4+ in the SnO2 matrix, leading to an electronic density rise in the conduction band, due to the donor-like behavior of the doping atom. This result shows that the bandgap magnitude depends on the doping concentration, because the energy value found for SnO2:4%Sb was 2.8eV whereas for SnO2:8%Sb it was 2.7eV. It was also verified that the difference between the Fermi level and the bottom of the conduction band is directly related to the doping concentration. - See more at: http://www.eurekaselect.com/117255/article#sthash.Z5ezhCQD.dpuf15-20engBandgapDFTFermi Levelt in dioxideArtigo10.2174/18779468113036660030Acesso restrito6284168579617066