Berlin 2015 – scientific programme

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TT: Fachverband Tiefe Temperaturen

TT 61: Frontiers of Electronic Structure Theory: Organics and Materials (jointly with O, HL)

TT 61.7: Talk

Wednesday, March 18, 2015, 12:15–12:30, MA 004

Understanding and designing novel materials for energy — •Silvana Botti — Friedrich-Schiller-Universität Jena, Germany

I will present an overview of our most recent theoretical/computational developments and some examples of their application to calculate from first-principles the structural and electronic properties of materials for energy production, storage, and saving.

The systems we are interested in are varied, ranging from thin-films absorbers and transparent conductive oxides for solar cells, to thermoelectrics, light-weight materials for constructions, complex hydrides for on-board hydrogen storage.

Nowadays, ab initio approaches based on density functional theory ally accuracy and efficiency, which make them suitable for understanding the physics not only of simple bulk crystals, but also of nanostructures, crystals with defects, doped crystals, interfaces, alloys, etc. As a consequence, ab initio calculations are finally able to analyze the "real" samples measured in experiments, allowing accurate comparisons of both ground-state and excited-state properties.

Moreover, ab initio methods can be used together with structural prediction algorithms and evolutionary algorithms to solve the inverse problem, i.e. find the best material for a specific application, providing a precious guide for experimental search of novel materials.