密度泛函理论
离子键合
离子
材料科学
半导体
纳米技术
快离子导体
热电材料
组合化学
计算化学
化学
电解质
物理化学
有机化学
光电子学
热导率
电极
复合材料
作者
Jiangang He,Zhenpeng Yao,Vinay I. Hegde,S. Shahab Naghavi,Jiahong Shen,Kyle Bushick,Chris Wolverton
标识
DOI:10.1021/acs.chemmater.0c01902
摘要
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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