Alternative materials for perovskite solar cells from materials informatics
Alternative materials for perovskite solar cells from materials informatics
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DOI：
10.1103/physrevmaterials.3.075403
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发表时间：
2019-07
影响因子：
3.4
通讯作者：
S. Kanno;Y. Imamura;M. Hada
中科院分区：
文献类型：
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作者：
S. Kanno;Y. Imamura;M. Hada
基于卤化铅钙钛矿的钙钛矿太阳能电池因其高的功率转换效率而成为下一代太阳能电池的首选候选材料，引起了人们的广泛关注。为了避免铅基钙钛矿的毒性，人们研究了卤化锡类钙钛矿等替代材料。然而，这些替代材料的光伏性能相对较低，还没有发现低成本、低毒、高性能的新型钙钛矿材料。在本研究中，为了调查是否存在有前景的替代钙钛矿材料，开发了一种基于材料信息学的高通量材料搜索方案，并对钙钛矿太阳能电池材料进行了研究。利用这一方案，筛选出了超过2800万个双钙钛矿类化合物。在已确定的24个最有希望的候选者中，5个是众所周知的有机-无机卤化锡类钙钛矿，17个是钠、钾和铵基卤化锡类钙钛矿。有趣的是，两种过渡金属基钙钛矿也被认为是很有前途的太阳能电池材料。所报告的开创性材料搜索计划预计将用于为一些现实世界应用确定实际可行的材料。
Perovskite solar cells based on lead-halide perovskites have attracted significant attention as prime candidates for next-generation solar cells because of their high-power conversion efficiency. To avoid the toxicity of lead-based perovskites, alternatives such as tin-halide perovskite have been investigated. However, the photovoltaic performance of these alternatives is relatively low, and novel perovskites with low cost, low toxicity, and high performance have not yet been discovered. In this study, to investigate whether promising alternative perovskites exist, a high-throughput material search scheme based on materials informatics was developed and performed for perovskite solar cell materials. Using this scheme, over 28 milliondouble-perovskite-like compositions were screened. Among the 24 most promising candidates identified, 5 were well-known organic-inorganic tin-halide perovskites and 17 were sodium-, potassium-, and ammonium-based tin-halide perovskites. Interestingly, two transition-metal-based perovskites were also identified as promising solar cell materials. The pioneering material search scheme reported is expected to find use in the identification of practically feasible materials for a number of real-world applications.