[Abstract]

Over the last decades, oxide semiconductors have attracted attentions for energy, environmental, and electronic applications due to potentials to outperform traditional semiconductors. However, an insufficient availability of p-type oxides poses a challenge to complete oxide devices. To discover candidate p-type oxides, we perform a large-scale computational screening over 17,700 oxygen-containing compounds based on the hydrogen descriptor that was proved to identify the p-type oxide successfully. To enable the high-throughput screening, we develop simple descriptors that correlate with the hydrogen descriptor. Through a hierarchical screening procedure, we find 156 p-type oxides with the band gap larger than 1.1 eV, including promising candidates such as NaNbO2 and La2SiO4Se and also new types of p-type oxides. Furthermore, from the analysis of electronic structure, we categorize the identified p-type oxides into several groups according to the valence-band character and reveal chemical principles underlying the p-type dopability.