期刊
CHEMISTRY OF MATERIALS
卷 32, 期 19, 页码 8229-8242出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.chemmater.0c01902
关键词
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资金
- National Science Foundation through the MRSEC program at the Materials Research Center [NSF-DMR 1720139]
- Center for Electrochemical Energy Science, an Energy Frontier Research Center - U.S. Department of Energy (DOS), office of Science, Basic Energy Science [DE-AC0206CH11357]
- Toyota Research Institute (TRI) through the Accelerated Materials Design and Discovery program
- U.S. Department of Commerce, National Institute of Standards and Technology as a part of the Center for Hierarchical Materials Design (CHiMaD) [70NANB14H012]
- National Energy Research Scientific Computing Center (NERSC), a U.S. Department of Energy Office of Science User Facility [DE-AC0205CH11231]
- Office of the Provost
- Office for Research
- Northwestern University Information Technology
Heteroanionic compounds that contain more than one type of anion have many unique and attractive properties, which make them desirable for numerous applications. However, because of challenges in synthesis and the complexity of their phase spaces, heteroanionic compounds are much less explored than more traditional homoanionic (single-anion) compounds. In this work, we perform a systematic screening for synthesizable, stable, heteroanionic oxysulfide, oxyselenide, and oxytelluride compounds ABXO (A and B are metals; X = S, Se, and Te) using high-throughput density functional theory calculations. 129 hitherto unknown ABXO compounds are predicted to be thermodynamically stable, therefore potentially synthesizable, and most of them are semiconductors. The calculated band gaps and other electronic and ionic properties are used to further screen potential compounds with promising applications such as thermoelectrics, transparent conductors, and solid-state electrolytes for Li/Na ion batteries. Our initial study on ABXO oxychalcogenides shows that heteroanionic compounds possess an extremely rich phase space with a variety of interesting properties and with a large number of these compounds still awaiting experimental synthesis.
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