High-Throughput Investigation of the Electron Transport Properties in Si₁-ₓGeₓ Alloys

Si 1- x Ge x alloys are among the most used materials for power electronics and quantum technology. In most engineering models the parameters used to simulate the material and its electronic transport properties are derived from experimental results using simple semiempirical approaches. In this pap...

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Bibliographic Details
Published in:IEEE access 2021, Vol.9, p.141121-141130
Main Authors: Adetunji, Bamidele Ibrahim, Supka, Andrew, Fornari, Marco, Calzolari, Arrigo
Format: Article
Language:English
Subjects:
DFT simulations
Discrete Fourier transforms
Germanium
Lattices
Metals
SiGe
Silicon
Silicon germanium
Strain
transport properties
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Summary:Si 1- x Ge x alloys are among the most used materials for power electronics and quantum technology. In most engineering models the parameters used to simulate the material and its electronic transport properties are derived from experimental results using simple semiempirical approaches. In this paper, we present a high-throughput study of the electron transport properties in Si 1- x Ge x alloys, based on the combination of atomistic first principles calculations and statistical analysis. Our results clarify the effects of the Ge concentration and of disorder on the properties of the Si 1- x Ge x alloy. We discuss the results in comparison with existing semiempirical methods and we provide a Ge-dependent set of transport parameters that can be used in device modeling.
ISSN:2169-3536
DOI:10.1109/ACCESS.2021.3119898