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Séminaire général de l’INSP

Two dimensional crystals : the role of theory - Matteo Calandra - Jeudi 17 novembre 2016 à 16 h 30

INSP - UPMC - 4 place Jussieu - 75005 Paris - Barre 22-23, 3e étage, salle 317

Matteo Calandra, Directeur de recherche au CNRS, IMPMC, Université Pierre et Marie Curie - Jussieu Paris

Abstract

During decades, the exploration of physics in reduced dimension has been mostly speculative as it was difficult to achieve experimentally the 2D limit. However, the scenario completely changed in 2004 with the discovery of graphene. In the last twelve years, the interest in two-dimensional crystals [1] composed of few atomic layers (nanolayers) has grown enormously mainly because large size 2D samples can be obtained by mechanical and liquid exfoliation or by epitaxial and CVD growth.

2D films open new perspectives as they allow for a different and more efficient control of charge carriers, either by electrochemical doping and intercalation via field effect or by deposition of foreign atoms (such as alkali atoms or alkaline earths). Control of charge carriers means a fine tuning of the interplay between the electron-electron and the electron-phonon interactions, leading to stabilization of unexpected long-range ordered phases.

However, despite the fact that 2D materials are very versatile, sample characterization of these crystals is often difficult and requires a different approach from conventional X-ray and Neutron diffraction, routinely performed in bulk samples but hardly feasible in 2D crystal. For this reason, a synergy between high-resolution Raman and optical spectroscopy, STM and transport measurements and advanced theoretical modeling is crucial to characterize and understand structural, electronic and vibrational properties of 2D materials.

In this talk, I will demonstrate via practical examples from my work, the key role of first-principles electronic structure calculations in (i) characterizing samples, (ii) understanding the physics of nanolayers and, finally, (iii) in devising new 2D materials with tailored physical properties. I will first consider rhombohedral stacked multilayer graphene [2,3]. I will show what are the Raman fingerprints of the rhombohedral stacking [4] and why a magnetic state can be stabilized despite the lack of d-states [5]. I will then present a first-principle approach to describe the electronic structure and transport properties in field-effect configuration and its application in few-layer transition metal dichalcogenides [6,7]. Finally, I will show experimental data confirming the theoretical prediction of superconductivity in alkali and alkaline-earth decorated graphene [8].


References :

[1] Novoselov, K. S. et al. Two-dimensional atomic crystals. Proc. Natl Acad. Sci. USA 102, 10451 (2005).
[2] D. Pierucci et al., Evidence for Flat Bands near the Fermi Level in Epitaxial Rhombohedral Multilayer Graphene, ACS Nano, 9, 5432 (2015).
[3] Y. Henni, et al., Rhombohedral Multilayer Graphene : A Magneto-Raman Scattering Study, Nano Lett., 16, 3710 (2016).
[4] Torche et al., The Raman fingerprint of Rombohedral graphite, in preparation.
[5] B. Pamuk et al., Magnetic gap opening in rhombohedral stacked multilayer graphene from first principles, arXiv:1610.03445.
[6] T. Brumme et al. First-principles theory of field-effect doping in transition-metal dichalcogenides : Structural properties, electronic structure, Hall coefficient, and electrical conductivity, Phys. Rev. B 91, 155436 (2015).
[7] T. Brumme et al. Determination of scattering time and of valley occupation in transition-metal dichalcogenides doped by field effect, Phys. Rev. B 93, 081407(R) (2016).
[8] G. Profeta et al. Phonon-mediated superconductivity in graphene by lithium deposition, Nature Physics 8, 131 (2012).