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<p>Defect processes and energetics in semiconducting alloys is scientifically and technologically important as silicon germanium (Si<sub>1 − x</sub>Ge<sub>x</sub>) is a mainstream nanoelectronic material. It is established that point defects and defect clusters have an increasing role in the physical properties of Si<sub>1 − x</sub>Ge<sub>x</sub> particularly with the ever-decreasing critical dimensions of nanoelectronic devices. Nitrogen-vacancy defects in Si<sub>1 − x</sub>Ge<sub>x</sub> 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 Si<sub>1 − x</sub>Ge<sub>x</sub> 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 (N<i>V</i>) in Si<sub>1 − <i>x</i></sub>Ge<sub><i>x</i></sub> 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 Si<sub>1 − <i>x</i></sub>Ge<sub><i>x</i></sub>. The criterion for N<i>V</i> stability is binding energy and here it is shown that the most bound N<i>V</i> defects will form in high Si-content Si<sub>1 − <i>x</i></sub>Ge<sub><i>x</i></sub> alloys.</p>

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The nitrogen-vacancy defect in Si1-xGex

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年3月26日

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  • Stavros-Richard. G. Christopoulos,
  • Navaratnarajah Kuganathan,
  • Efstratia Sgourou,
  • Charalampos Londos,
  • Alexander Chroneos

摘要

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.