Energetic and electronic structure analysis of intrinsic defects in SnO2

Kate G. Godinho, Aron Walsh, Graeme W. Watson

Research output: Contribution to journalArticle

170 Citations (Scopus)

Abstract

Empirically, intrinsic defects in SnO2. are known to give rise to a net oxygen substoichiometry and n-type conductivity; however, the atomistic nature of the defects is unclear. Through first-principles density functional theory calculations, we present detailed analysis of both the formation energies and electronic properties of the most probable isolated defects and their clustered pairs. While stoichiometric Frenkel and Schottky defects are found to have a high energetic cost, oxygen vacancies, compensated through Sn reduction, are predicted to be the most abundant intrinsic defect under oxygen-poor conditions. These are likely to lead to conductivity through the mobility of electrons from Sn(II) to Sn(IV) sites. The formation of Sn interstitials is found to be higher in energy, under all charge states and chemical environments. Although oxygen interstitials have low formation energies under extreme oxygen-rich conditions, they relax to form peroxide ions (O2 2-) with no possible mechanism for p-type conductivity.

Original languageEnglish
Pages (from-to)439-448
Number of pages10
JournalJournal of Physical Chemistry C
Volume113
Issue number1
DOIs
Publication statusPublished - 2009 Jan 8

Fingerprint

Electronic structure
electronic structure
Defects
defects
Oxygen
oxygen
energy of formation
conductivity
interstitials
Frenkel defects
Peroxides
peroxides
Oxygen vacancies
Electronic properties
Density functional theory
Ions
density functional theory
costs
Electrons
electronics

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Electronic, Optical and Magnetic Materials
  • Surfaces, Coatings and Films
  • Energy(all)

Cite this

Godinho, Kate G. ; Walsh, Aron ; Watson, Graeme W. / Energetic and electronic structure analysis of intrinsic defects in SnO2 . In: Journal of Physical Chemistry C. 2009 ; Vol. 113, No. 1. pp. 439-448.
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Energetic and electronic structure analysis of intrinsic defects in SnO2 . / Godinho, Kate G.; Walsh, Aron; Watson, Graeme W.

In: Journal of Physical Chemistry C, Vol. 113, No. 1, 08.01.2009, p. 439-448.

Research output: Contribution to journalArticle

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