Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction

Abstract

We use ab initio global structural prediction, and specifically the minima hopping method combined with high-throughput calculations, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M = (Cu, Ag, Au) and X is an element of the periodic table. The choice of this specific set is motivated by the fact that it includes Cu delafossite compounds, which are the best-known p-type transparent conductive oxides. Our calculations identify 81 stable compositions, out of which only 36 are already included in materials databases. We then prescreen these new phases for applications as p-type transparent conductors by calculating their electronic band gap and hole effective masses, finding a few potentially good candidates. These results allow us to conclude that structural prediction combined with high-throughput calculations is a viable approach to contribute to the discovery of new materials for specific applications.