Using first principles computations to understand and search for new transparent conducting materials

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 be used to understand and also predict the electronic transport, doping and optical properties of transparent conducting materials. I will report on our efforts on developing high-throughput computational screening to search for new n-type and p-type TCOs and will include experimental results and how they compared to our theoretical predictions. Within that context, I will also present our recent developments in automatizing the computation of phonon-limited mobility and our recent work on the fundamental understanding of electronic transport and doping in an emerging p-type transparent conducting material: copper iodide.