High-throughput screening for novel p-type transparent semiconducting oxides using hydrogen descriptor

The ultimate transparent electronic devices require complementary and symmetrical pairs of n-type and p-type transparent semiconducting oxides (TSOs). While several n-type TSOs like InGaZnO are available and being used in consumer electronics, there are practically no p-type oxides that are comparable to the n-type counterpart in spite of tremendous efforts to discover them. Recently, high-throughput screening with the density-functional-theory calculations attempted to identify candidate p-type TSOs, but none of suggested materials was verified experimentally, implying need for a better theoretical predictor. Here we propose a highly reliable and computationally efficient descriptor for p-type dopability - the hydrogen impurity energy. We show that the hydrogen descriptor can distinguish well known p-type and n-type oxides. Using the hydrogen descriptor, we screen most binary oxides and a selected pool of ternary compounds that covers Sn²⁺- and Cu¹⁺-bearing oxides as well as oxychalcogenides. As a result, we suggest La₂O₂Te and CuLiO as promising p-type oxides. In addition, we identify simple descriptors that correlate to the hydrogen impurity energy. Using these simplified descriptors, we screen 17,000+ oxides in Aflow database, and identify a new class of p-type candidates.