Abstract
Delafossite crystals are fascinating ternary oxides that have demonstrated transparent conductivity and ambipolar doping. Here we use a high-throughput approach based on density functional theory to find delafossite and related layered phases of composition ABX2, where A and B are elements of the periodic table, and X is a chalcogen (O, S, Se, and Te). From the 15 624 compounds studied in the trigonal delafossite prototype structure, 285 are within 50 meV/atom from the convex hull of stability. These compounds are further investigated using global structural prediction methods to obtain their lowest-energy crystal structure. We find 79 systems not present in the materials project database that are thermodynamically stable and crystallize in the delafossite or in closely related structures. These novel phases are then characterized by calculating their band gaps and hole effective masses. This characterization unveils a large diversity of properties, ranging from normal metals, magnetic metals, and some candidate compounds for p-type transparent electrodes.
Highlights
Delafossite crystals are fascinating ternary oxides that have demonstrated transparent conductivity and ambipolar doping
Transparent conductive materials (TCMs) are essential components of many modern technologies as they are used as transparent electrodes for optoelectronic device applications[2]
The main results of our high-throughput search are summarized in the stability maps of Fig. 2, where we plot the distance to the convex hull of the delafossite phase for all the compositions studied here
Summary
Delafossite crystals are fascinating ternary oxides that have demonstrated transparent conductivity and ambipolar doping. We find 79 systems not present in the materials project database that are thermodynamically stable and crystallize in the delafossite or in closely related structures. These novel phases are characterized by calculating their band gaps and hole effective masses. The delafossite mineral group is composed of ternary compounds with a general formula ABX2 This crystal structure, named after the French crystallographer Gabriel Delafosse, has been known since the 19th century, but it started to be intensively studied after the discovery in 1997 of p-type electrical conductivity in a transparent thin film of CuAlO2 delafossite[1]. The discovery of p-type conductivity in CuAlO2 was significant, as all technologically relevant transparent conducting oxides (TCOs), such as indium-tin-oxide (ITO) or Al- and Ga-doped ZnO
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