A Review of Defects and Disorder in Multinary Tetrahedrally Bonded Semiconductors

Andriy Zakutayev, Pawel Zawadzki, Stephan Lany, Eric Toberer, Lauryn Baranowski

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73 Scopus Citations


Defects are critical to understanding the electronic properties of semiconducting compounds, for applications such as light-emitting diodes, transistors, photovoltaics, and thermoelectrics. In this review, we describe our work investigating defects in tetrahedrally bonded, multinary semiconductors, and discuss the place of our research within the context of publications by other groups. We applied experimental and theory techniques to understand point defects, structural disorder, and extended antisite defects in one semiconductor of interest for photovoltaic applications, Cu2SnS3. We contrast our findings on Cu2SnS3 with other chemically related Cu-Sn-S compounds, as well as structurally related compounds such as Cu2ZnSnS4 and Cu(In,Ga)Se2. We find that evaluation of point defects alone is not sufficient to understand defect behavior in multinary tetrahedrally bonded semiconductors. In the case of Cu2SnS3 and Cu2ZnSnS4, structural disorder and entropy-driven cation clustering can result in nanoscale compositional inhomogeneities which detrimentally impact the electronic transport. Therefore, it is not sufficient to assess only the point defect behavior of new multinary tetrahedrally bonded compounds; effects such as structural disorder and extended antisite defects must also be considered. Overall, this review provides a framework for evaluating tetrahedrally bonded semiconducting compounds with respect to their defect behavior for photovoltaic and other applications, and suggests new materials that may not be as prone to such imperfections.

Original languageAmerican English
Article number123004
Number of pages16
JournalSemiconductor Science and Technology
Issue number12
StatePublished - 10 Nov 2016

Bibliographical note

Publisher Copyright:
© 2016 IOP Publishing Ltd (not subject to copyright in the USA)/Contribution of the National Renewable Energy Laboratory.

NREL Publication Number

  • NREL/JA-5K00-66840


  • cation site disorder
  • compound semiconductors
  • density functional theory
  • Earth abundant materials
  • next generation photovoltaics
  • point defects
  • thin film deposition


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