Atomistic Design of Photoabsorbing Materials
The search for photoabsorbers has attracted much attention from researchers working in fields of materials science, chemistry, biology, and physics. This resulted in a huge amount of theoretical and experimental efforts to understand mechanisms, predict properties, synthesize new materials, and characterize them, all in search of yet more efficient, cheaper, and environmentally friendly compounds and assemblies. Recently, thanks to the development of computational resources and experiment automation, focus has shifted towards trial and error approaches. In theoretical studies, these are comprised of high-throughput screenings, where small numbers of compounds with preferential properties are sieved out from a larger family of materials based on simple descriptors. The proposed project aims to complement these efforts with comprehensive studies based on state-of-the-art high-level of theory methods, developed for high precision. The main tasks would be to develop modified descriptors for material searches, and work on including all relevant physical phenomena into models. Focus will be put especially on the nature of the charge carriers and their interaction with defects close to the surface, and in ambient conditions. During the four years, I plan to supervise the work of a doctoral student, who will focus first on model development and benchmarking using knows systems, and afterwards on applying the newly developed approached to material searches.
Julia Wiktor (contact)
Assistant Professor at Chalmers, Physics, Condensed Matter and Materials Theory
Swedish Research Council (VR)
Funding Chalmers participation during 2020–2023