We performed a systematic high-throughput simulation with density functional theory for 11 025 compositions of hybrid organic–inorganic halide compounds in ABX₃ and A₂BB′X₆ forms, where A is an organic or inorganic component, B/B′ is a metal atom, and X is a halogen atom. The computational results were compiled as a materials database. We performed massive computational simulation by using the K computer, which is a massively parallel many-core supercomputer in Japan. By applying the screening procedure to all the compounds in the materials database, we discovered novel candidates for environmentally friendly lead-free perovskite solar cells and propose 51 low-toxic halide single and double perovskites, most of which are newly proposed in this study. The proposed low-toxic halide double perovskites are classified under six families: group-14–group-14, group-13–group-15, group-11–group-11, group-9–group-13, group-11–group-13, and group-11–group-15 double perovskites.

中文翻译：

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通过K计算机上的高通量模拟发现无铅钙钛矿太阳能电池

我们使用密度泛函理论对AB025 ₃和A ₂ BB′X _6中的11025种有机-无机卤化物杂化组合物进行了系统的高通量模拟形式，其中A是有机或无机成分，B / B'是金属原子，X是卤素原子。计算结果被编译为材料数据库。我们使用K计算机进行了大规模的计算仿真，该计算机是日本大规模并行的多核超级计算机。通过将筛选过程应用于材料数据库中的所有化合物，我们发现了环保无铅钙钛矿太阳能电池的新型候选材料，并提出了51种低毒卤化物单钙和双钙钛矿，其中大多数是本研究中新提出的。拟议的低毒卤化物双钙钛矿分为六个家族：第14组–第14组，第13组–第15组，第11组–第11组，第9组–第13组，第11组–第13组和第11组至第15组双重钙钛矿。