A Theoretical Analysis of Sb5+ Incorporation in Highly Doped SnO2 Matrix

Author(s): Emerson A. Floriano , Luis V.A. Scalvi , Julio R. Sambrano .

Journal Name: Current Physical Chemistry

Volume 4 , Issue 1 , 2014

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Abstract:

We 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.

Keywords: Bandgap, DFT, fermi Level, t in dioxide.

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Article Details

VOLUME: 4
ISSUE: 1
Year: 2014
Page: [15 - 20]
Pages: 6
DOI: 10.2174/18779468113036660030

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