The nitrogen-vacancy defect in Si1-xGex
File(s)
Published version
Author(s)
Stavros, Christopoulos
Kuganathan, Navaratnarajah
Sgourou, Efstratia
Londos, Charalampos
Chroneos, Alexander
Type
Journal Article
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 − xGex 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 − xGex. 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 − xGex alloys.
Date Issued
2025-03-26
Date Acceptance
2025-03-18
Citation
Scientific Reports, 2025, 15
ISSN
2045-2322
Publisher
Nature Portfolio
Journal / Book Title
Scientific Reports
Volume
15
Copyright Statement
© The Author(s) 2025. Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
License URL
Identifier
10.1038/s41598-025-94959-2
Publication Status
Published
Article Number
10416
Date Publish Online
2025-03-26