Band gap reduction in highly-strained silicon beams predicted by first-principles theory and validated using photoluminescence spectroscopy

Roisin, Nicolas;Colla, Marie-Stéphane;Scaffidi, Romain;Pardoen, Thomas;Raskin, Jean-Pierre;et.al.
(2023) Optical Materials — Vol. 144, n° 114347, p. 1-10 (2023)

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Abstract
A theoretical study of the band gap reduction under tensile stress is performed and validated through experimental measurements. First-principles calculations based on density functional theory (DFT) are performed for uniaxial stress applied in the [001], [110] and [111] directions. The calculated band gap reductions are equal to 126, 240 and 100 meV at 2% strain, respectively. Photoluminescence spectroscopy experiments are performed by deformation applied in the [110] direction. Microfabricated specimens have been deformed using an on-chip tensile technique up to ∼1% as confirmed by back-scattering Raman spectroscopy. A fitting correction based on the band gap fluctuation model has been used to eliminate the specimen interference signal and retrieve reliable values. Very good agreement is observed between first-principles theory and experimental results with a band gap reduction of, respectively, 93 and 91 meV when the silicon beam is deformed by 0.95% along the [110] direction.
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Roisin, N., Colla, M.-S., Scaffidi, R., Pardoen, T., Flandre, D., & Raskin, J.-P. (2023). Band gap reduction in highly-strained silicon beams predicted by first-principles theory and validated using photoluminescence spectroscopy. Optical Materials, 144(114347), 1-10. https://doi.org/10.1016/j.optmat.2023.114347 (Original work published 2023)