The nature of the band gap of GeSn alloys

We present a detailed analysis of the electronic structure of GeSn alloys using density functional theory. Special attention is paid to Sn-induced conduction band mixing effects. Our calculations indicate a continuous evolution from an indirect to a direct band gap material with increasing Sn conten...

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Bibliographic Details
Published in2018 International Conference on Numerical Simulation of Optoelectronic Devices (NUSOD) pp. 39 - 40
Main Authors Schulz, Stefan, Broderick, Christopher A., OrHalloran, Edmond J., OrReilly, Eoin P.
Format Conference Proceeding
LanguageEnglish
Published IEEE 01.11.2018
Subjects
Computational modeling
Density functional theory
Discrete Fourier transforms
electronic structure
GeSn alloys
Metals
Microstructure
Photonic band gap
Silicon
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Summary:We present a detailed analysis of the electronic structure of GeSn alloys using density functional theory. Special attention is paid to Sn-induced conduction band mixing effects. Our calculations indicate a continuous evolution from an indirect to a direct band gap material with increasing Sn content. This finding is in stark contrast to the literature perception of a sharp transition at a fixed critical Sn composition. Finally, we discuss and present initial results on how the density functional data is used to establish semi-empirical tight-binding models.
ISSN:2158-3242
DOI:10.1109/NUSOD.2018.8570230