Electronic and Optical Properties of Novel 2D/Layered Materials by Parameter Quantum-Mechanical Ground and Excited State Methods

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.<br/><br/>Here I aim to show how the use of parameter-free atomistic simulations can contribute to improve the microscopic understanding of the opto-electronic properties 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 study i) the giant electronic band-gaps renormalization ii) the strong light-matter interaction iii) the presence of strongly bound excitons, iv) the exciton radiative lifetimes v) the influence of electron-phonon interaction on the electronic and optical spectra, vi) how doping and/or molecular functionalization can tune their opto-electronic properties.<br/><br/>Among the families of 2D materials discovered after graphene, I will focus on those of particular interest for opto-electronic applications such Transition Metal Dichalcogenides (TMDs), 2D carbon based kagome materials, 2D/layered halide perovskites and a recently proposed MoSi₂X₄ family.<br/><br/>REFERENCES<br/><br/>[1] M.Palummo, M. Bernardi, J.C. Grossman Nano Letters (2015) 15<br/>[2] L. Bastonero, M. Re Fiorentin, M.Palummo, G. Cicero Applied Materials and Interfaces (2021)<br/>[3] C Quarti, G Giorgi, C Katan, J Even, M Palummo Advanced Optical Materials 12 (8), 2202801 (2024)<br/>[4] LL Li, R Gillen, M Palummo, MV Milošević, FM Peeters Applied Physics Letters 123 (3) (2023)<br/>Excitonic absorption signatures of twisted bilayer by electron energy-loss spectroscopy<br/>[5] SY Woo et al Physical Review B 107 (15), 155429 (2023)<br/>[6] G Ammirati et al Advanced Optical Materials 11 (7), 2201874 (2024)<br/>[7] M Sun et al npj 2D Materials and Applications 6 (1), 81 (2022)