Identification of novel Cu, Ag, and Au ternary oxides from global structural prediction

TL;DR

This study employs ab initio global structural prediction to discover 81 stable Cu, Ag, and Au ternary oxides, revealing many unknown phases and potential transparent electrode materials, thus expanding the known phase-space of stable ternary compounds.

Contribution

The paper introduces a high-throughput structural prediction approach to identify novel Cu, Ag, and Au oxides, uncovering many previously unreported stable phases.

Findings

81 stable compositions identified, 45 are new discoveries

Some new phases are promising for transparent electrodes

Highlights the incomplete nature of current ternary oxide databases

Abstract

We use ab initio global structural prediction, and specifically the minima hopping method, 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. This set includes the well-known Cu delafossite compounds that are, up to now, the best p-type transparent conductive oxides known to mankind. Our calculations discover 81 stable compositions, out of which only 36 are included in available databases. Some of these new phases are potentially good candidates for transparent electrodes. These results demonstrate, on one hand, how incomplete is still our knowledge of the phase-space of stable ternary materials. On the other hand, we show that structural prediction combined with high-throughput approaches is a powerful tool to extend that knowledge, paving the way for the experimental discovery of new materials on a large scale.