Theory of Heat and Charge Transport at Interfaces
Welcome to the website of the Interfacial Heat and Charge Transport group at the FHI theory department!
Heat and charge transport are ubiquitous phenomena in solid-state physics, material science, and chemistry. They play a pivotal role in a myriad of scientific and industrial applications, especially for enabling more sustainable technologies. For instance, refractory materials providing high thermal insulation allow to retain heat that would otherwise be wasted; thermoelectric devices even allow to convert unused heat to useful voltage. Similarly, tailoring charge transport is key to enable long-lived and efficient devices for energy-applications. Here, it is paramount to avoid losses to potentially detrimental chemical processes, so to deliver the electrons and ions where they are actually needed, be it to a catalytic nano-particle or to an electrode.
By exploiting the latest advancements in electronic-structure theory, high-performance computing, and artificial-intelligence, this research group focuses on pushing the boundaries on what is computationally possible today, so to enable a more realistic descriptions of complex materials, including those relevant for novel and improved technological applications. This requires the development and application of accurate first-principles methodologies, which are able to yield both a quantitative description and qualitative understanding of the elementary steps relevant in heat and charge transport processes. Furthermore, we build on these advancements and develop hierarchical surrogate models that allow to reach the thermodynamic limit by giving access to larger length and longer time scales. This is key to tackle the structural, electronic, and compositional diversity of complex compounds and in turn allows to shed light on the transport and loss mechanisms at their interfaces.