Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = Metals; X = S, Se, and Te) and Their Potential Applications,Chemistry of Materials

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Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = Metals; X = S, Se, and Te) and Their Potential Applications
Chemistry of Materials ( IF 7.2 ) Pub Date : 2020-09-09 , DOI: 10.1021/acs.chemmater.0c01902
Jiangang He ₁ , Zhenpeng Yao _{1,

2} , Vinay I. Hegde ₁ , S. Shahab Naghavi ₃ , Jiahong Shen ₁ , Kyle M. Bushick ₁ , Chris Wolverton ₁

Affiliation

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.

中文翻译：

稳定的杂阴离子氧硫属化合物ABXO（A，B =金属； X = S，Se和Te）的计算发现及其潜在应用

包含一种以上阴离子的杂阴离子化合物具有许多独特而吸引人的特性，这使其成为许多应用所需要的。但是，由于合成方面的挑战及其相空间的复杂性，与更传统的均阴离子（单阴离子）化合物相比，对杂阴离子化合物的研究少得多。在这项工作中，我们使用高通量密度泛函理论计算，对可合成，稳定的杂阴离子氧硫化物，氧硒化物和氧碲化物化合物ABXO（A和B为金属； X = S，Se和Te）进行系统的筛选。据预测，迄今尚有129种未知的ABXO化合物具有热力学稳定性，因此有可能被合成，并且其中大多数是半导体。计算出的带隙以及其他电子和离子特性用于进一步筛选具有前景的应用的潜在化合物，例如热电学，透明导体和锂/钠离子电池的固态电解质。我们对ABXO含氧硫属元素化物的初步研究表明，杂阴离子化合物具有极其丰富的相空间，具有各种令人感兴趣的特性，并且大量此类化合物仍在等待实验合成。

更新日期：2020-10-13

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