Theoretical Prediction and Experimental Realization of New Stable Inorganic Materials Using the Inverse Design Approach

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• 作者：Andriy Zakutayev ; Xiuwen Zhang ; Arpun Nagaraja ; Liping Yu ; Stephan Lany ; Thomas O. Mason ; David S. Ginley ; Alex Zunger
• 刊名：The Journal of the American Chemical Society
• 出版年：2013
• 出版时间：July 10, 2013
• 年：2013
• 卷：135
• 期：27
• 页码：10048-10054
• 全文大小：357K
• 年卷期：v.135,no.27(July 10, 2013)
• ISSN：1520-5126

文摘

Discovery of new materials is important for all fields of chemistry. Yet, existing compilations of all known ternary inorganic solids still miss many possible combinations. Here, we present an example of accelerated discovery of the missing materials using the inverse design approach, which couples predictive first-principles theoretical calculations with combinatorial and traditional experimental synthesis and characterization. The compounds in focus belong to the equiatomic (1:1:1) ABX family of ternary materials with 18 valence electrons per formula unit. Of the 45 possible V鈥揑X鈥揑V compounds, 29 are missing. Theoretical screening of their thermodynamic stability revealed eight new stable 1:1:1 compounds, including TaCoSn. Experimental synthesis of TaCoSn, the first ternary in the Ta鈥揅o鈥揝n system, confirmed its predicted zincblende-derived crystal structure. These results demonstrate how discovery of new materials can be accelerated by the combination of high-throughput theoretical and experimental methods. Despite being made of three metallic elements, TaCoSn is predicted and explained to be a semiconductor. The band gap of this material is difficult to measure experimentally, probably due to a high concentration of interstitial cobalt defects.