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- W2959156812 abstract "With potentials to outperform traditional semiconductors, oxide semiconductors are penetrating into a wide range of energy, environmental, and electronic applications. However, an insufficient library of p-type oxides is a major obstacle against complete oxide electronics. To identify promising p-type oxides, we carry out a large-scale computational screening over 17,700 oxygen-containing compounds using the hydrogen descriptor that was shown to select the p-type oxide reliably. To enable high-throughput screening, we use in the initial stage coarse but 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, discovering promising candidates such as NaNbO2 and La2SiO4Se and also new types of p-type oxides. Furthermore, we classify the identified p-type oxides according to the valence-band character and reveal chemical principles underlying the p-type dopability." @default.
- W2959156812 created "2019-07-23" @default.
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- W2959156812 date "2019-07-09" @default.
- W2959156812 modified "2023-10-10" @default.
- W2959156812 title "Large-Scale Computational Identification of p-Type Oxide Semiconductors by Hierarchical Screening" @default.
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- W2959156812 doi "https://doi.org/10.1021/acs.chemmater.9b00816" @default.
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