Electronic structure calculations on gallium-vacancy defects in Si1-xGex
File(s)
Accepted version
Author(s)
Christopoulos, Stavros
Igumbor, Dr Emmanuel
Mapasha, Edwin
Chroneos, Alexander
Type
Journal Article
Abstract
Silicon germanium (Si1-xGex) has emerged as a mainstream nanoelectronic material and as
such its defect processes and energetics are technologically important. In semiconductor
alloys the interaction of intrinsic point defects such as vacancies with dopant atoms are
critical for the physical properties of the material and impact nanoelectronic device
performance. Gallium (Ga) is a p-type dopant in elemental and alloys group IV
semiconductors and its interaction with vacancies can impact its diffusion and electronic
properties. The gallium-vacancy (GaV) defect pairs are not thoroughly investigated in Si1-
xGex random semiconductor alloys. Here we employ hybrid density functional theory (DFT)
to study the electronic properties and binding energies in seven compositions of Si1-xGex.
The prediction of the prevalent GaV pair in each composition is hindered by the large
number of local environments that impact in turn the energetics of the defect pairs. To
overcome this, we applied the special quasirandom structures (SQS) method and considered
the lowest binding energy GaV pairs to the favourable one for every respective composition.
such its defect processes and energetics are technologically important. In semiconductor
alloys the interaction of intrinsic point defects such as vacancies with dopant atoms are
critical for the physical properties of the material and impact nanoelectronic device
performance. Gallium (Ga) is a p-type dopant in elemental and alloys group IV
semiconductors and its interaction with vacancies can impact its diffusion and electronic
properties. The gallium-vacancy (GaV) defect pairs are not thoroughly investigated in Si1-
xGex random semiconductor alloys. Here we employ hybrid density functional theory (DFT)
to study the electronic properties and binding energies in seven compositions of Si1-xGex.
The prediction of the prevalent GaV pair in each composition is hindered by the large
number of local environments that impact in turn the energetics of the defect pairs. To
overcome this, we applied the special quasirandom structures (SQS) method and considered
the lowest binding energy GaV pairs to the favourable one for every respective composition.
Date Acceptance
2025-10-17
Citation
Scientific Reports
ISSN
2045-2322
Publisher
Nature Portfolio
Journal / Book Title
Scientific Reports
Copyright Statement
Copyright This paper is embargoed until publication. Once published the Version of Record (VoR) will be available on immediate open access.
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Publication Status
Accepted