Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction
Identification of Novel Cu, Ag, and Au Ternary Oxides from Global Structural Prediction
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DOI：
10.1021/acs.chemmater.5b00716
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发表时间：
2015-07-14
影响因子：
8.6
通讯作者：
Marques, Miguel A. L.
中科院分区：
文献类型：
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作者：
Cerqueira, Tiago F. T.;Lin, Sun;Marques, Miguel A. L.
我们使用从头计算全局结构预测，特别是最小跳跃方法结合高通量计算，探索周期表中寻找新的氧化物相。总之，我们研究了183种不同的MXO 2形式的组合物，其中M =（Cu，Ag，Au），X是周期表中的元素。该特定组的选择是由其包括Cu铜铁矿化合物这一事实激发的，铜铁矿化合物是最知名的p型透明导电氧化物。我们的计算确定了81种稳定的组合物，其中只有36种已经包含在材料数据库中。然后，我们通过计算它们的电子带隙和空穴有效质量来预选这些新相作为p型透明导体的应用，找到一些潜在的好候选者。这些结果使我们能够得出结论，结构预测结合高通量计算是一种可行的方法，有助于发现新材料的特定应用。
We use ab initio global structural prediction, and specifically the minima hopping method combined with high-throughput calculations, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M = (Cu, Ag, Au) and X is an element of the periodic table. The choice of this specific set is motivated by the fact that it includes Cu delafossite compounds, which are the best-known p-type transparent conductive oxides. Our calculations identify 81 stable compositions, out of which only 36 are already included in materials databases. We then prescreen these new phases for applications as p-type transparent conductors by calculating their electronic band gap and hole effective masses, finding a few potentially good candidates. These results allow us to conclude that structural prediction combined with high-throughput calculations is a viable approach to contribute to the discovery of new materials for specific applications.