University of Luxembourg – Physics and Materials Science Dept: Nanomaterials

Core business

• Theoretical/computational solid-state physics from first and second principles
• Prediction and understanding of the optical and vibrational properties of novel materials from their atomic structure
• Developing methods for the description of the interplay of electronic, optical, and vibrational properties

Products & services

• Ab initio calculations using density functional theory for electronic and vibrational properties (e.g., structure optimization, electronic band structures, and phonon dispersions)
• First-principles simulations of optical properties beyond density functional theory (e.g., absorption spectra with excitonic effects, IR spectra, and resonant Raman spectra)
• Semi-empirical modeling of lattice dynamics (i.e., phonons)
• Simulation of defects and impurities from first principles

Major Materials & Manufacturing projects

• Participation in national, bilateral, and European research projects on advanced functional materials (in particular semiconductors, nanomaterials)
• Theoretical screening of materials for infrared sensing
• Theoretical characterization of impurities in solar cell materials
• Theoretical modeling of the impact of lattice vibrations on optical properties of two-dimensional materials

Technical / technological capabilities

• Ab initio calculations: electronic, vibrational, optical properties on density functional theory level and beyond
• Semi-empirical methods: tight-binding methods for electronic structure, force constant methods for vibrational properties; effective Hamiltonian methods
• Theoretical spectroscopy: calculation of optical absorption and photoluminescence spectra and resonant Raman intensities
• Impurities and defects: calculation of their impact on electronic and vibrational properties and modeling of alloys
• Method development: Many-body perturbation theory and Green’s function approaches
• Materials: expertise in two-dimensional materials (graphene, boron nitride, transition metal dichalcogenides, etc.), novel materials for photovoltaic applications

Main customers / collaborations

Experimental materials science research groups in public and industrial research centers