Extended Anti-Site Defects in Tetrahedrally Bonded Semiconductors

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Typically point defects are modeled by adding, removing, or exchanging at most few atoms around a given lattice site. We demonstrate the possibility of formation of extended antisite defects that involve complex, nonlocal atomic rearrangements, which cannot be captured within a simple point defect model. We illustrate the formation of extended antisite defects in Cu2SnS3 and Cu2SnZnS4 solar absorbers where they lower the formation energy by up to about 1 eV per defect. These extended antisite configurations can dramatically change the stoichiometries and doping properties of multinary semiconductors that have a propensity towards disorder.

Original languageAmerican English
Article number201204
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number20
StatePublished - 20 Nov 2015

Bibliographical note

Publisher Copyright:
© 2015 American Physical Society.

NREL Publication Number

  • NREL/JA-5K00-65393


  • ab initio calculations
  • defects
  • Monte Carlo simulations
  • photovoltaic materials


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