Large-Scale Computational Identification of p-Type Oxide Semiconductors by Hierarchical Screening
- Title
- Large-Scale Computational Identification of p-Type Oxide Semiconductors by Hierarchical Screening
- Author
- 정재경
- Keywords
- TOTAL-ENERGY CALCULATIONS; THIN-FILM TRANSISTORS; ELECTRICAL-CONDUCTION; METAL-OXIDES; TRANSPARENT; FABRICATION; MOBILITY
- Issue Date
- 2019-08
- Publisher
- AMER CHEMICAL SOC
- Citation
- CHEMISTRY OF MATERIALS, v. 31, no. 15, Page. 5475-5483
- 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 majo- 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.
- URI
- https://pubs.acs.org/doi/10.1021/acs.chemmater.9b00816https://repository.hanyang.ac.kr/handle/20.500.11754/154083
- ISSN
- 1520-5002; 0897-4756
- DOI
- 10.1021/acs.chemmater.9b00816
- Appears in Collections:
- COLLEGE OF ENGINEERING[S](공과대학) > ELECTRONIC ENGINEERING(융합전자공학부) > Articles
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