Comprehensive study of the interstitial hydrogen donor in SnO2

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • F. Herklotz - , Chair of Organic Semiconductors, TUD Dresden University of Technology (Author)
  • E. V. Lavrov - , Chair of Organic Semiconductors, TUD Dresden University of Technology (Author)
  • V. V. Melnikov - , Tomsk State University (Author)
  • Z. Galazka - , Leibniz Institute for Crystal Growth (Author)
  • V. F. Agekyan - , St. Petersburg State University (Author)

Abstract

The nature of interstitial hydrogen in SnO2 has been inferred by a combined study of first-principles theory and infrared absorption, near band edge absorption, and photoluminescence spectroscopy. The earlier interpretation of a center with an O-H stretch mode at 3156 cm-1 as interstitial hydrogen is confirmed. Uniaxial stress experiments on the 3156 cm-1 mode reveal that the interstitial hydrogen atom is located in the open c channel of the rutile SnO2 structure. Migration along the c axis of the crystals occurs via low barrier hydrogen jumps of around 0.57 eV to symmetrically equivalent nearest-neighbor positions. Combinational vibrations of the O-H stretch mode with the out-of-ab-plane and in-ab-plane wag modes at about 4014 and 4332 cm-1 have been identified. Free carrier absorption and excitonic properties of the defect demonstrate that Hi forms an effective shallow-donor-like state similar to the well-characterized F, Cl, and Sb n-type dopants in this material.

Details

Original languageEnglish
Article number205204
JournalPhysical Review B
Volume108
Issue number20
Publication statusPublished - 15 Nov 2023
Peer-reviewedYes