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Journal Article
Computational Discovery of P-type Transparent Oxide Semiconductors using Hydrogen Descriptor
- Authors
- Kanghoon Yim, Yong Youn, Miso Lee, Dongsun Yoo, Joohee Lee, Sung Haeng Cho, Seungwu Han
- Issue Date
- 2018-04
- Citation
- npj Computational Materials, v.4, pp.1-7
- ISSN
- 2057-3960
- Publisher
- Shanghai Institute of Ceramics, Chinese Academy of Sciences
- Language
- English
- Type
- Journal Article
- Abstract
- The ultimate transparent electronic devices require complementary and symmetrical pairs of n-type and p-type transparent semiconductors. While several n-type transparent oxide semiconductors like InGaZnO and ZnO 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 transparent oxides, 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+-bearing and Cu1+-bearing oxides as well as oxychalcogenides. As a result, we suggest La2O2Te and CuLiO as promising p-type oxides.
- KSP Keywords
- Binary oxide, Computationally Efficient, High-Throughput Screening(HTS), P-type and N-type, Transparent electronics, Transparent semiconductor, consumer electronics, density functional theory(DFT), density functional theory calculations, electronic devices, highly reliable
This work is distributed under the term of Creative Commons License (CCL)
(CC BY)
(CC BY)
