DFT invistigation de nouvelles familles de clathrates de silicium multifonctionnels : Applications optoélectroniques et thermoélectriques

Abstract

This manuscript presents a modeling study that focuses on the development of ab-initio calculations of the electronic, structural, mechanical and optical properties of clathrates, which are promising in a variety of fields such as catalysis. The calculation was conducted within the general framework of the functional theory of density (DFT), the formalism of pseudo potential and plane waves (PW-PP). The exchange and correlation energy is evaluated as part of the generalized gradient approximation (GGA-PBE). Our results are documented and compared with theoretical and experimental data and they are in very good agreement with that of the experimental.