期刊
PHYSICAL REVIEW B
卷 88, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.88.115201
关键词
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资金
- NREL
- CSM
- U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Next Generation Photovoltaics II (SunShot initiative) [DE-AC36-08GO28308]
- SFI through the PI programme (PI) [06/IN.1/I92, 06/IN.1/I92/EC07]
- UCL
- Ramsay Memorial Trust
- UCL Ramsay Fellowship
- EPSRC [EP/F067496]
- Engineering and Physical Sciences Research Council [EP/F067496/1] Funding Source: researchfish
- EPSRC [EP/F067496/1] Funding Source: UKRI
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.
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