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Facet Control of the Lead-Free Methylammonium Bismuth Iodide Perovskite Single Crystals via Ligand-Mediated Strategy
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-09-26 , DOI: 10.1021/acs.cgd.1c00721 Wenjun Wang 1 , Molang Cai 2 , Gao Wu 2 , Liangzheng Zhu 3 , Xuepeng Liu 2 , Hui Lv 1 , Songyuan Dai 2
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-09-26 , DOI: 10.1021/acs.cgd.1c00721 Wenjun Wang 1 , Molang Cai 2 , Gao Wu 2 , Liangzheng Zhu 3 , Xuepeng Liu 2 , Hui Lv 1 , Songyuan Dai 2
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Recently, the influence of crystal anisotropy on the photoelectric performance of oriented halide perovskite polycrystalline and single-crystal (SC) devices has attracted extensive attention. Nevertheless, very little is known about the crystal facet control and its mechanism of such organic and inorganic hybrid perovskite crystals, especially lead-free perovskite crystals. Here, we have developed a facile approach for controlling the shape and the exposed facets of lead-free methylammonium bismuth iodide (MA3Bi2I9) perovskite SCs by ligand-mediated strategy. Results show that butylamine hydroiodide (BAI) ligand can trigger a morphological transition from hexagonal frustum pyramid-shaped SCs to hexagonal prism-shaped SCs enclosed by (001) and (110) while retaining the material composition and crystalline phase. Moreover, density functional theory (DFT) calculation studies demonstrate higher surface absorption energies of BA ion on the (110) facet than the (001) facet, which may contribute significantly to the selective binding of surfactant ligands to the (110) crystallographic facet and ultimately anisotropic growth. Finally, centimeter-scaled (110) facet MA3Bi2I9 SCs that are preferred for commercial applications have also been prepared by a seed-assisted crystallization method.
中文翻译：
通过配体介导策略控制无铅甲基铵碘化铋钙钛矿单晶
最近，晶体各向异性对取向卤化物钙钛矿多晶和单晶（SC）器件光电性能的影响引起了广泛关注。然而，关于这种有机和无机杂化钙钛矿晶体，尤其是无铅钙钛矿晶体的晶面控制及其机制知之甚少。在这里，我们开发了一种简单的方法来控制无铅甲基铵碘化铋 (MA 3 Bi 2 I 9) 钙钛矿 SCs 通过配体介导的策略。结果表明，丁胺氢碘化物 (BAI) 配体可以触发从六角截头锥体形 SCs 到由 (001) 和 (110) 包围的六角棱柱形 SCs 的形态转变，同时保持材料组成和晶相。此外，密度泛函理论 (DFT) 计算研究表明，BA 离子在 (110) 面上的表面吸收能高于 (001) 面，这可能对表面活性剂配体与 (110) 晶面和最终各向异性增长。最后，厘米级 (110) 刻面 MA 3 Bi 2 I 9 商业应用首选的 SCs 也已通过种子辅助结晶方法制备。
更新日期：2021-10-06
中文翻译：
通过配体介导策略控制无铅甲基铵碘化铋钙钛矿单晶
最近，晶体各向异性对取向卤化物钙钛矿多晶和单晶（SC）器件光电性能的影响引起了广泛关注。然而，关于这种有机和无机杂化钙钛矿晶体，尤其是无铅钙钛矿晶体的晶面控制及其机制知之甚少。在这里，我们开发了一种简单的方法来控制无铅甲基铵碘化铋 (MA 3 Bi 2 I 9) 钙钛矿 SCs 通过配体介导的策略。结果表明，丁胺氢碘化物 (BAI) 配体可以触发从六角截头锥体形 SCs 到由 (001) 和 (110) 包围的六角棱柱形 SCs 的形态转变，同时保持材料组成和晶相。此外，密度泛函理论 (DFT) 计算研究表明，BA 离子在 (110) 面上的表面吸收能高于 (001) 面，这可能对表面活性剂配体与 (110) 晶面和最终各向异性增长。最后，厘米级 (110) 刻面 MA 3 Bi 2 I 9 商业应用首选的 SCs 也已通过种子辅助结晶方法制备。
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