HTFORTCOS · A High-Throughput Computational Search for New Transparent Conducting Oxides

Transparent conducting oxides (TCO) are materials exhibiting the unusual combination of transparency in the visible range and high electrical conductivity. These materials are essential to many technological applications (e.g., photovoltaics, low-emission windows, touchscreens...). Important experimental efforts are currently focused at finding cheaper and better performing alternatives to the currently used TCO materials. This experimental process can however be very time consuming as the chemical space to explore is rather large. On theother hand, many of the relevant properties (e.g., optical absorption, electronic mobility, dopability,...) can be nowadays evaluated by first principles computations. This offers up the possibility to accelerate the TCO discovery process by computationally searching, on a largescale, new TCO compounds using available electronic structure techniques such as density functional theory and many-body perturbation theory in the GW framework. While such approach will be used to directly search for new TCO materials, the large data set generated will also be used to enhance the fundamental understanding of the relation between materials factors at the atomic scale and the relevant TCO properties, helping therefore the materials design process.