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      Nonadiabatic exciton-phonon coupling in Raman spectroscopy of layered materials

      research-article
      Author(s): * ,
      Publication date (Electronic):
      Journal: Science Advances
      Publisher: American Association for the Advancement of Science

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          Abstract

          We develop a new computational approach to resonant Raman scattering to study nonadiabatic exciton-phonon scattering.

          Abstract

          We present an ab initio computational approach for the calculation of resonant Raman intensities, including both excitonic and nonadiabatic effects. Our diagrammatic approach, which we apply to two prototype, semiconducting layered materials, allows a detailed analysis of the impact of phonon-mediated exciton-exciton scattering on the intensities. In the case of bulk hexagonal boron nitride, this scattering leads to strong quantum interference between different excitonic resonances, strongly redistributing oscillator strength with respect to optical absorption spectra. In the case of MoS 2, we observe that quantum interference effects are suppressed by the spin-orbit splitting of the excitons.

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          Phonons in single-layer and few-layer MoS2and WS2

          A Molina-Sánchez, L. Wirtz (2011)
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            Breakdown of the adiabatic Born-Oppenheimer approximation in graphene.

            Simone Pisana, Michele Lazzeri, Cinzia Casiraghi … (2007)
            The adiabatic Born-Oppenheimer approximation (ABO) has been the standard ansatz to describe the interaction between electrons and nuclei since the early days of quantum mechanics. ABO assumes that the lighter electrons adjust adiabatically to the motion of the heavier nuclei, remaining at any time in their instantaneous ground state. ABO is well justified when the energy gap between ground and excited electronic states is larger than the energy scale of the nuclear motion. In metals, the gap is zero and phenomena beyond ABO (such as phonon-mediated superconductivity or phonon-induced renormalization of the electronic properties) occur. The use of ABO to describe lattice motion in metals is, therefore, questionable. In spite of this, ABO has proved effective for the accurate determination of chemical reactions, molecular dynamics and phonon frequencies in a wide range of metallic systems. Here, we show that ABO fails in graphene. Graphene, recently discovered in the free state, is a zero-bandgap semiconductor that becomes a metal if the Fermi energy is tuned applying a gate voltage, Vg. This induces a stiffening of the Raman G peak that cannot be described within ABO.
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              yambo: An ab initio tool for excited state calculations

              Andrea Marini, Conor D. Hogan, Myrta Grüning … (2009)
              Article 0 comments Cited 181 times – based on 0 reviews     Review now
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                Author and article information

                Journal
                Journal ID (nlm-ta): Sci Adv
                Journal ID (iso-abbrev): Sci Adv
                Journal ID (publisher-id): SciAdv
                Journal ID (hwp): advances
                Title: Science Advances
                Publisher: American Association for the Advancement of Science
                ISSN (Electronic): 2375-2548
                Publication date Collection: August 2020
                Publication date (Electronic): 07 August 2020
                Volume: 6
                Issue: 32
                Electronic Location Identifier: eabb5915
                Affiliations
                Department of Physics and Materials Science, University of Luxembourg, 1511 Luxembourg, Luxembourg.
                Author notes
                [* ]Corresponding author. Email: sven.reichardt@ 123456uni.lu
                Author information
                http://orcid.org/0000-0003-3014-004X
                http://orcid.org/0000-0001-5618-3465
                Article
                Publisher ID: abb5915
                DOI: 10.1126/sciadv.abb5915
                PMC ID: 7413722
                PubMed ID: 32821840
                SO-VID: 9572ff9f-a59d-42d3-b67e-3a968a70be4f
                Copyright © Copyright © 2020 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution NonCommercial License 4.0 (CC BY-NC).
                License:

                This is an open-access article distributed under the terms of the Creative Commons Attribution-NonCommercial license, which permits use, distribution, and reproduction in any medium, so long as the resultant use is not for commercial advantage and provided the original work is properly cited.

                History
                Date received : 05 March 2020
                Date accepted : 26 June 2020
                Funding
                Funded by: doi http://dx.doi.org/10.13039/501100001866, Fonds National de la Recherche Luxembourg;
                Award ID: RAMGRASEA
                Funded by: doi http://dx.doi.org/10.13039/501100001866, Fonds National de la Recherche Luxembourg;
                Award ID: INTER/ANR/13/20/NANOTMD
                Categories
                Subject: Research Article
                Subject: Research Articles
                Subject: SciAdv r-articles
                Subject: Condensed Matter Physics
                Subject: Physics
                Subject: Physics
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                Copyeditor Nielsen Marquez

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