Journal
NPJ COMPUTATIONAL MATERIALS
Volume 4, Issue -, Pages -Publisher
NATURE PORTFOLIO
DOI: 10.1038/s41524-018-0073-z
Keywords
-
Funding
- Electronics and Telecommunications Research Institute (ETRI) - Korean government [17ZB1500]
- Creative Materials Discovery Program through the National Research Foundation of Korea (NRF) - Ministry of Science and ICT [2017M3D1A1040689]
- KISTI supercomputing center [KSC-2016-C3-0006]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available