Abstract
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 language | American English |
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Article number | 115201 |
Number of pages | 7 |
Journal | Physical Review B - Condensed Matter and Materials Physics |
Volume | 88 |
Issue number | 11 |
DOIs | |
State | Published - 3 Sep 2013 |
NREL Publication Number
- NREL/JA-5900-60129
Keywords
- defect formation
- semiconductor materials