Submitted Abstract
In this joint project between the theoretical solid-state physics group (TSSP) of the University of Luxembourg (UL) and IEE company, we plan a high-throughput study of novel (and existing) infrared active materials. We will use density functional theory (DFT), a simplified, yet quite accurate way to solve the many-electron Schrödinger equation in materials, to calculate the absorption spectra of thousands of semiconductor materials and to provide detailed information on the strength of the various light-matter interaction mechanisms present in the IR spectral range.The goal of the study will be twofold. First, it targets to identify new materials or material systems with show strong light-matter interaction in the IR range. Besides many possible three-dimensional inorganic semiconductor compounds, the search will include low-dimensional electron systems where prominent light-matter interaction is expected due to strong confinement effects. One of the main scientific challenges addressed here will be to find small band gap semiconductor systems that have considerable photon absorption in the IR and still exhibit significant electron and hole mobilities to guarantee fast response times.The focus of the second part of the project lies on the creation of fundamental knowledge that arises from advanced research questions on physical processes that are inherent in the interaction processes of light with the material. This will comprise two-dimensional (2D) materials and their heterostructures but also nanostructured systems such as dielectric resonator structures or quantum dot and quantum well structures. Our results are expected to have the potential to guide the design of novel materials and/or to optimize the performance of existing materials.