Proyecto asignado a través de la Red Española de Supercomputación.

In recent years, semiconductor materials based con chalcogenides have receive great attention owing to their wide applications in numerous fields. In addition, chalcogenide elements are earth abundant, cheap and non-toxic. One of the main potentials applications for chalcogenide-based semiconductor is the thermoelectricity. Although compounds here studied (concretely SnX and SnX2 with X = S, Se, Te) have been extensively characterized, theoretical studies on the relationships between the electronic structure, dimensionality and thermoelectric features are very scarce. Herein, we propose a comprehensive study on the electronic structure and thermoelectric properties in chalcogenides-based semiconductor materials by using first-principles calculations combined with the Boltzmann transport theory.