Hautier, GeoffroyClosset, GabrielGabrielClosset2025-05-142025-05-142025-05-142020https://hdl.handle.net/2078.2/16060In the search of new thermoelectric materials, two options are at our disposal: We can either rely on high-throughput screening to discover new interesting compounds or we can enhance those who were previously described in the scientific literature. In the waiting of a groundbreaking compound, much efforts are dedicated to the improvement of known materials. In this thesis, we will apply one of them, called the Volumetric Band Alignment (VBA), to a few semi-conductors as part of the Material Project.ThermoelectricComputational chemistryband alignmenttext::thesis::master thesisthesis:24427