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학술지 Computational Discovery of P-type Transparent Oxide Semiconductors using Hydrogen Descriptor
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저자
임강훈, 윤용, 이미소, 유동선, 이주희, 조성행, 한승우
발행일
201804
출처
npj Computational Materials, v.4, pp.1-7
ISSN
2057-3960
출판사
Shanghai Institute of Ceramics, Chinese Academy of Sciences
DOI
https://dx.doi.org/10.1038/s41524-018-0073-z
협약과제
17ZB1500, 차세대 극한성능 반도체 원천기술 개발, 임영안
초록
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 제안 키워드
Binary oxide, Computationally Efficient, High throughput(HTP), Hydrogen impurity, P-type and N-type, Transparent electronics, Transparent semiconductor, consumer electronics, density functional theory(DFT), density functional theory calculations, electronic devices