Quantum interference effects in resonant Raman spectroscopy of single- and triple-layer MoTe${}_2$ from first principles

Abstract

We present a combined experimental and theoretical study of resonant Raman spectroscopy in single- and triple-layer MoTe${}_2$. Raman intensities are computed entirely from first principles by calculating finite differences of the dielectric susceptibility. In our analysis, we investigate the role of quantum interference effects and the electron-phonon coupling. With this method, we explain the experimentally observed intensity inversion of the $A_1^{\prime }$ vibrational modes in triple-layer MoTe2 with increasing laser photon energy. Finally, we show that a quantitative comparison with experimental data requires the proper inclusion of excitonic effects.

arXiv commentMain Text (5 Figures, 1 Tables) + Supporting Information (6 Figures)

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• Photoinduced coherent modulation of an excitonic resonance via coupling with coherent optical phonons
• Strong exciton regulation of Raman scattering in monolayer dichalcogenides
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• Raman scattering from the bulk inactive out-of-plane B${}_{2\text{g}}^1$ mode in few-layer MoTe${}_2$
• Theory of resonant Raman scattering: Toward a comprehensive \textit{ab initio} description
• Ab initio calculation of the $G$ peak intensity of graphene: Combined study of the laser and Fermi energy dependence and importance of quantum interference effects
• First-principles calculations of double resonance Raman spectra for monolayer MoTe${}_2$
• Interlayer excitonic spectra of vertically stacked MoSe${}_2$/WSe${}_2$ heterobilayers
• Resonant Raman Scattering of Few Layers CrBr${}_3$
• Raman Forbidden Layer-Breathing Modes in Layered Semiconductor Materials Activated by Phonon and Optical Cavity Effects
• The effect of temperature and excitation energy on Raman scattering in bulk HfS${}_2$
• A real-time approach to frequency-mixing spectroscopies: application to sum and difference frequency generation in two-dimensional crystals