First Principles Simulations of Materials for Microelectronics
Phase change materials for data storage
Phase change materials (Ge2Sb2Te5 and related telluride alloys) are attracting an increasing interest worldwide for applications in optical disks (DVDs) and in a novel non volatile electronic memory, the phase change memory cell. Both applications rely on a fast (10-100 ns) and reversible transformation between the crystalline and amorphous phases induced by heating. The two states of the memory can be discriminated thanks to the large contrast in electronic conductivity and optical reflectivity between the two phases.
On the basis of density functional molecular dynamics simulations, we investigate the structural, dynamical and electronic properties of the amorphous and crystalline phases of materials in this class aiming at establishing correlations between the composition of the alloy and the electronic and optical functional properties exploited in the devices. The models of amorphous phases (300-500 atoms) are generated by quenching from the melt within ab-initio molecular dynamics simulations.
Large scale molecular dynamics simulations are also performed by means of interatomic potentials generated by fitting a large DFT database with Neural Network methods. The Neural Network potential allows simulating several thousand atoms for tens of ns to study thermal transport at the nanoscale, the microscopic mechanisms responsible for the fast crystallization and the properties of nanowires.
Surface phonon and topological insulators
Some chalcogenide compounds of interest for phase change applications belong to the class of topological insulators, i.e. they are bulk insulators with a non trivial topology of the electronic bands which induces the formation of topologically protected metallic electronic bands at the surface. On the basis of density functional perturbation theory, we study the surface phonons and the electron-phonon interaction of materials in this class also by comparing the theoretical results with measurements from He-atom scattering from various experimental groups in Europe we collaborate with. Acoustic surface plasmons (spin-plasmons for Ni(111)) and their interaction with surface phonons of interest for THz plasmonics are investigated as well.