Computational Screening of Homovalent Lead Substitution in Organic-Inorganic Halide Perovskites
Computational Screening of Homovalent Lead Substitution in Organic-Inorganic Halide Perovskites
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DOI：
10.1021/acs.jpcc.5b11845
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发表时间：
2016-01-14
影响因子：
3.7
通讯作者：
Giustino, Feliciano
中科院分区：
文献类型：
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作者：
Filip, Marina R.;Giustino, Feliciano
钙钛矿太阳能电池由于其能量转换效率的空前提高而越来越受欢迎。然而，对 CH3NH3PbI3 潜在环境影响的担忧正在刺激对用无毒元素替代铅的实验和理论探索。在这项研究中，我们通过对整个元素周期表进行系统的组合搜索，探索所有可以替代钙钛矿卤化物构型中的铅的同价金属离子。我们的筛选过程根据两个并发标准来选择化合物：钙钛矿结构中化合物的稳定性和带隙。使用这些搜索标准，我们能够将可能的化合物数量从 248 种减少到 25 种，其中包括 15 种尚未被提议作为光电半导体的化合物。我们将 Mg 确定为部分替代 Pb 的潜在候选者，并表明假设的碘化镁钙钛矿的带隙可通过 A 位阳离子的大小在 0.8 eV 的范围内调节。
Perovskite solar cells are gaining increasing popularity due to their unprecedented rise in power conversion efficiency. However, concerns over the potential environmental impact of CH3NH3PbI3 are stimulating experimental and theoretical searches for the replacement of lead by nontoxic elements. In this study we explore all homovalent metal ions which could substitute lead in a perovskite halide configuration by performing a systematic combinatorial search over the entire periodic table. Our screening process selects compounds based on two concurrent criteria: the stability of the compound in a perovskite structure and the band gap. Using these search criteria, we are able to reduce the number of possible compounds from 248 to 25, including 15 compounds which have not yet been proposed as semiconductors for optoelectronics. We identify Mg as a potential candidate for partial replacement of Pb and show that the band gap of hypothetical magnesium iodide perovskites is tunable over a range of 0.8 eV via the size of the A-site cation.