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Novel 2D materials for opto-electronic applications : insight from refined ab-initio simulations - Maurizia Palummo

INFN and Dipartimento di Fisica Università di Roma “Tor Vergata”, Italie


LPS – amphi Moyen

The use of emerging two-dimensional and layered materials in technological applications presupposes a detailed knowledge of their chemical and physical properties. In this context ab-initio theoretical methods and simulations are playing a fundamental role.
Among the large number of 2D materials discovered after graphene, of particular interest for opto-electronic applications is the family of Transition Metal Dichalcogenides (TMDs) [1,2] and more recently that one of 2D Ruddlesden—Popper organic—inorganic halide perovskites (2D-RPPs) [3].

The aim of my talk is to show how the use of parameter-free atomistic simulations can contribute to improve the microscopic understanding of the opto-electronic properties of these two classes of novel 2D materials and to predict new ones. I will show how ab-initio DFT and post-DFT (GW and BSE) calculations, based on Many-Body Perturbation Theory (MBPT), provide a very useful scheme to explain : i) the giant electronic band-gaps renormalization ii) the strong light-matter interaction iii) the presence of strongly bound excitons. I will also discuss how to calculate in a fully ab- initio framework the exciton radiative lifetimes [4] and the influence of electron- phonon interaction on the electronic and optical spectra [5]. Finally for 2D-TMDs I will show how doping and molecular functionalization can tune their opto-electronic properties [6].

[1] M. Bernardi, C. Ataca, M. Palummo, J. C. Grossman Journal of Nanophotonics (2016)
[2] M. Bernardi, M. Palummo, J. C. Grossman, Nano Letters (2013), 13( 8), 3664

[3] G. Giorgi, K. Yamashita and M.Palummo Journal of Phys Chem Lett 2018

[4] M.Palummo, M. Bernardi, J.C. Grossman Nano Letters (2015) 15 (5),
[5] A. Molina-Sánchez, M Palummo, A Marini, L Wirtz
Physical Review B 93 (15), 155435

[6] G. Cicero, M. Palummo, J.C. Grossman submitted to Journal of Phys Cond Matter

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