The nitrogen-vacancy defect in Si1-xGex
Abstract Defect processes and energetics in semiconducting alloys is scientifically and technologically important as silicon germanium (Si1 − xGex) is a mainstream nanoelectronic material. It is established that point defects and defect clusters have an increasing role in the physical properties of...
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| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-03-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-94959-2 |
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| Summary: | Abstract Defect processes and energetics in semiconducting alloys is scientifically and technologically important as silicon germanium (Si1 − xGex) is a mainstream nanoelectronic material. It is established that point defects and defect clusters have an increasing role in the physical properties of Si1 − xGex particularly with the ever-decreasing critical dimensions of nanoelectronic devices. Nitrogen-vacancy defects in Si1 − xGex are bound and have the potential to change the optical and electronic properties and thus need to be investigated as absolute control is required in nanoelectronic devices. The nitrogen-vacancy defects are not extensively studied in Si1 − xGex random semiconductor alloys. Here we employ density functional theory (DFT) in conjunction with the special quasirandom structures (SQS) method to calculate the binding energies of substitutional nitrogen-vacancy pairs (NV) in Si1 − x Ge x alloys. This is a non-trivial problem as the energetics of these defect pairs are dependent upon the nearest neighbour Ge concentration and the composition of Si1 − x Ge x . The criterion for NV stability is binding energy and here it is shown that the most bound NV defects will form in high Si-content Si1 − x Ge x alloys. |
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| ISSN: | 2045-2322 |