Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing
Inorganic Halide Double Perovskites with Optoelectronic Properties Modulated by Sublattice Mixing
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DOI：
10.1021/jacs.9b12440
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发表时间：
2020-03-18
影响因子：
15
通讯作者：
Musgrave, Charles B.
中科院分区：
文献类型：
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作者：
Bartel, Christopher J.;Clary, Jacob M.;Musgrave, Charles B.
全无机卤化物双钙钛矿已成为一类有前途的材料，它比含铅杂化有机-无机钙钛矿光电材料更稳定且毒性更低。在这项工作中，根据统计得出的钙钛矿稳定性耐受因子 (t)，从 903 种化合物中选出了 311 种可能稳定的氯化铯双钙钛矿 (Cs2BB'Cl-6)。然后对这 311 个双钙钛矿进行第一性原理计算，以评估其稳定性并确定具有适合光电应用的带隙的候选材料。我们预测 311 种 Cs2BB'Cl-6 化合物中的 261 种可能是可合成的，这是基于对它们分解成竞争化合物的热力学分析（分解焓）
All-inorganic halide double perovskites have emerged as a promising class of materials that are potentially more stable and less toxic than lead-containing hybrid organic-inorganic perovskite optoelectronic materials. In this work, 311 cesium chloride double perovskites (Cs2BB'Cl-6) were selected from a set of 903 compounds as likely being stable on the basis of a statistically learned tolerance factor (t) for perovskite stability. First-principles calculations on these 311 double perovskites were then performed to assess their stability and identify candidates with band gaps appropriate for optoelectronic applications. We predict that 261 of the 311 Cs2BB'Cl-6 compounds are likely synthesizable on the basis of a thermodynamic analysis of their decomposition to competing compounds (decomposition enthalpy