Transparent conducting oxides (TCOs) are essential components of many devices from photovoltaic cells to transparent transistors. While n-type TCOs are common and widely used (e.g., indium oxide doped with tin or ITO), their p-type counterparts have been lagging behind. For instance, the carrier mobility of the best n-type TCOs is still much larger than for the best p-type TCOs.

In this talk, I will discuss how first principles computations can accelerate the discovery of transparent conducting materials especially p-type oxides and non-oxides. First principles computations are mature enough to provide essential insight into fundamental TCO properties: optical absorption, carrier mobility and doping, and I will present how these computations can be used to rationalize and guide experimental results but also to perform predictions. More specifically, I will show how high-throughput computations can be used to search for new n- and p-type TCOs and discuss the experimental validation of these predictions.