Convergence of Density and Hybrid Functional Defect Calculations for Compound Semiconductors

Haowei Peng, David O. Scanlon, Vladan Stevanovic, Julien Vidal, Graeme W. Watson, Stephan Lany

Research output: Contribution to journalArticlepeer-review

97 Scopus Citations


Recent revisions of defect formation energy calculations based on bandgap corrected hybrid functionals have raised concerns about the validity of earlier results based on standard density functionals and about the reliability of the theoretical prediction of electrical properties in semiconductor materials in general. We show here that a close agreement between the two types of functionals can be achieved by determining appropriate values for the electronic and atomic reference energies, thereby mitigating uncertainties associated with the choice of the underlying functional.

Original languageAmerican English
Article number115201
Number of pages7
JournalPhysical Review B - Condensed Matter and Materials Physics
Issue number11
StatePublished - 3 Sep 2013

NREL Publication Number

  • NREL/JA-5900-60129


  • defect formation
  • semiconductor materials


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