Multivalency of Group 15 Dopants in SnO2

Haowei Peng, John D. Perkins, Stephan Lany

Research output: Contribution to journalArticlepeer-review

11 Scopus Citations

Abstract

The multivalent behavior of group 15 elements P, As, Sb, and Bi, on the cation site in SnO2 has been studied via first-principles calculations. Through accurate calculation of the energy position of the defect transition energy levels with respect to the host conduction band minimum using a combination of hybrid functional and GW calculations, we found that As and Bi will change their oxidation state from +5 to +3 when the Fermi level approaches the conduction band minimum, while P and Sb will stay in the +5 state until the Fermi level rises to an energy well above the conduction band minimum. The change of the oxidation state is associated with the occupation of an electron-compensating defect state resulting from the antibonding s-p hybridization between the group 15 dopant and the ligands. Thus, only P and Sb are good electron-dopants (donors). As is a borderline case allowing only limited n-type doping, whereas Bi is a deep defect that pins the Fermi level within the band gap and causes insulating behavior. We discuss the chemical trends with the atomic energy of the valence s state and the ionic radii of the dopants.

Original languageAmerican English
Pages (from-to)4876-4881
Number of pages6
JournalChemistry of Materials
Volume26
Issue number16
DOIs
StatePublished - 26 Aug 2014

NREL Publication Number

  • NREL/JA-5K00-62365

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