Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology

Péter Agoston, Christoph Körber, Andreas Klein, Martti J. Puska, Risto M. Nieminen, Karsten Albe

Research output: Contribution to journalArticleScientificpeer-review

52 Citations (Scopus)
368 Downloads (Pure)

Abstract

The intrinsic n-type doping limits of tin oxide (SnO2) and indium oxide (In2O3) are predicted on the basis of formation energies calculated by the density-functional theory using the hybrid-functional methodology. The results show that SnO2 allows for a higher n-type doping level than In2O3. While n-type doping is intrinsically limited by compensating acceptor defects in In2O3, the experimentally measured lower conductivities in SnO2-related materials are not a result of intrinsic limits. Our results suggest that by using appropriate dopants in SnO2 higher conductivities similar to In2O3 should be attainable.
Original languageEnglish
Article number053511
Pages (from-to)1-6
Number of pages6
JournalJournal of Applied Physics
Volume108
Issue number5
DOIs
Publication statusPublished - 2010
MoE publication typeA1 Journal article-refereed

Keywords

  • hybrid functional
  • n-type doping
  • transparent conducting oxides

Fingerprint Dive into the research topics of 'Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology'. Together they form a unique fingerprint.

Cite this