An extended computational approach for point-defect equilibria in semiconductor materials
Concentrations of intrinsic and extrinsic point defects in crystalline materials with a bandgap are typically calculated in a constant-μ approach from defect formation energies based on density functional theory. In this work, calculations of thermal and charge equilibria among point defects are ext...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Research
2022
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| Subjects: | |
| Online Access: | View Fulltext in Publisher |