Impact of local composition on the energetics of E-centres in Si1−xGex alloys

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Abstract

The energetics of the defect chemistry and processes in semiconducting alloys is both technologically and theoretically significant. This is because defects in semiconductors are critical to tune their electronic properties. These processes are less well understood in random semiconductor alloys such as silicon germanium as compared to elementary semiconductors (for example silicon). To model the random silicon germanium alloy we have employed density functional theory calculations in conjunction with the special quasirandom structures model for different compositions. Here we show that, the energetics of substitutional phosphorous-vacancy pairs (E-centres) in Si1−xGex alloys vary greatly with respect to the local Ge concentration and the composition of the alloy. The most energetically favourable E-centres have a Ge atom as a nearest neighbour, whereas the dependence of the binding energy of the E-centres with respect to alloy composition is non-linear.
Original languageEnglish
Article number10849 (2019)
JournalScientific Reports
Volume9
DOIs
Publication statusPublished - 26 Jul 2019

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germanium alloys
silicon alloys
defects
silicon
germanium
binding energy
chemistry
density functional theory
electronics
atoms

Bibliographical note

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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.

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title = "Impact of local composition on the energetics of E-centres in Si1−xGex alloys",
abstract = "The energetics of the defect chemistry and processes in semiconducting alloys is both technologically and theoretically significant. This is because defects in semiconductors are critical to tune their electronic properties. These processes are less well understood in random semiconductor alloys such as silicon germanium as compared to elementary semiconductors (for example silicon). To model the random silicon germanium alloy we have employed density functional theory calculations in conjunction with the special quasirandom structures model for different compositions. Here we show that, the energetics of substitutional phosphorous-vacancy pairs (E-centres) in Si1−xGex alloys vary greatly with respect to the local Ge concentration and the composition of the alloy. The most energetically favourable E-centres have a Ge atom as a nearest neighbour, whereas the dependence of the binding energy of the E-centres with respect to alloy composition is non-linear.",
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