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Calculation of deep states in SiGe alloys: Interstitial carbon-oxygen complexes

Calculation of deep states in SiGe alloys: Interstitial carbon-oxygen complexes We show that using a density-functional supercell method we are able to follow the location of defect gap levels in SiGe alloys for different alloying compositions. The method is tested for several properties of the alloys, with special emphasis in the local bond-length relaxations. Our results indicate a predominant Pauling character for the alloys, with a topological rigidity parameter a * * lying between 0.7 and 0.8. A comparative study between the electrical properties of the interstitial carbon ( C i ) and carbon-oxygen ( C i O i ) centers in the alloys, shows that these complexes interact weakly with Ge atoms. The C i O i defect is predicted to produce a hole trap that varies as Δ E ( 0 ∕ + ) = 0.41 − 0.76 x eV , implying its disappearance for Ge fractions x greater than ∼ 0.5 . http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

Calculation of deep states in SiGe alloys: Interstitial carbon-oxygen complexes

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Publisher
American Physical Society (APS)
Copyright
Copyright © 2004 The American Physical Society
ISSN
1550-235X
DOI
10.1103/PhysRevB.70.085201
Publisher site
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Abstract

We show that using a density-functional supercell method we are able to follow the location of defect gap levels in SiGe alloys for different alloying compositions. The method is tested for several properties of the alloys, with special emphasis in the local bond-length relaxations. Our results indicate a predominant Pauling character for the alloys, with a topological rigidity parameter a * * lying between 0.7 and 0.8. A comparative study between the electrical properties of the interstitial carbon ( C i ) and carbon-oxygen ( C i O i ) centers in the alloys, shows that these complexes interact weakly with Ge atoms. The C i O i defect is predicted to produce a hole trap that varies as Δ E ( 0 ∕ + ) = 0.41 − 0.76 x eV , implying its disappearance for Ge fractions x greater than ∼ 0.5 .

Journal

Physical Review B – American Physical Society (APS)

Published: Aug 15, 2004

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