Raman Shift Prediction from First Principles in Highly-Strained Silicon
(2022) ICOOPMA 2022 — Location: Gent (4.July.2022)
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- Authors
Roisin, Nicolas 
- et. al.
- Abstract
- In this work, the Raman shift of the single-phonon peaks in silicon is predicted from first principles. The Density Functional Perturbation Theory (DFPT) is used to compute the energy of the optical phonon modes in highly-strained silicon and to retrieve the strain-shift trend. The simulations and measurements show good agreement, especially for the dominant longitudinal mode that presents a strain-shift coefficient of -400.84 cm-1 and -403.57 cm-1, respectively. The results are then discussed with regard to the Phonon Deformation Potential (PDP) model. The limitations of this linear model are highlighted, especially the reliance on poorly defined parameters. We demonstrated the use of first-principle computation to retrieve accurate strain-shift relations, essential to determine the material deformation from Raman measurements.
- Affiliations
Citations
Roisin, N., Colla, M.-S., Flandre, D., Raskin, J.-P., & et al. (2022). Raman Shift Prediction from First Principles in Highly-Strained Silicon. ICOOPMA 2022, Gent. https://hdl.handle.net/2078.5/236786