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Mechanical ductile detwinning in CH3NH3PbI3 perovskite
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-09-24 , DOI: 10.1039/d1cp02109e Li Yang 1 , Jinjie Liu 1 , Yanwen Lin 1 , Ke Xu 1 , Xuezheng Cao 1 , Zhisen Zhang 1 , Jianyang Wu 1, 2
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2021-09-24 , DOI: 10.1039/d1cp02109e Li Yang 1 , Jinjie Liu 1 , Yanwen Lin 1 , Ke Xu 1 , Xuezheng Cao 1 , Zhisen Zhang 1 , Jianyang Wu 1, 2
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Twin boundaries (TBs) were identified to show conflicting positive/negative effects on the physical properties of CH3NH3PbI3 perovskites, but their effects on the mechanical properties are still unclear. Herein, the tensile characteristics of a variety of TB-dominated bicrystalline CH3NH3PbI3 perovskites are explored using molecular simulations. The results show that TB-containing CH3NH3PbI3 perovskites can be classified into four types based on their tensile ductile detwinning characteristics. Type I is characterized by smooth loading flow stress–strain responses, originating from relatively uniform stress distribution induced gradual amorphization in the TB region. Types II and III are represented by a sudden drop in loading stresses but then distinct ductile flow stress–strain curves, resulting from limited and large-area amorphizations of TB-involved structures, respectively. However, Type IV is highlighted by double apparent peaks in the loading curve, followed by a ductile flow response, originating from the stress-concentration of localization-to-globalization in the TB region, as well as amorphization. This study provides critical insights into the mechanical characteristics of CH3NH3PbI3 perovskites and indicates that TB engineering is a promising strategy to design mechanically robust hybrid organic–inorganic perovskite-based device systems.
中文翻译：
CH3NH3PbI3钙钛矿中的机械延性去孪晶
双晶界 (TB) 被确定为对 CH 3 NH 3 PbI 3钙钛矿的物理性质显示出相互矛盾的正面/负面影响，但它们对机械性能的影响仍不清楚。在此，使用分子模拟探索了各种以 TB 为主的双晶 CH 3 NH 3 PbI 3钙钛矿的拉伸特性。结果表明，含TB的CH 3 NH 3 PbI 3根据钙钛矿的拉伸韧性去孪晶特性，钙钛矿可分为四种类型。I 型的特征是平滑的加载流动应力-应变响应，源于相对均匀的应力分布导致 TB 区域的逐渐非晶化。类型 II 和 III 表现为加载应力突然下降，但随后出现明显的延性流动应力-应变曲线，分别是由于涉及 TB 的结构的有限和大面积非晶化造成的。然而，IV 型的突出特点是加载曲线中的双明显峰值，随后是韧性流动响应，源自 TB 区域的局部化到全球化的应力集中，以及非晶化。这项研究提供了对 CH 3 NH机械特性的重要见解3 PbI 3钙钛矿，并表明TB工程是设计机械坚固的混合有机-无机钙钛矿设备系统的有前途的策略。
更新日期：2021-09-24
中文翻译：
CH3NH3PbI3钙钛矿中的机械延性去孪晶
双晶界 (TB) 被确定为对 CH 3 NH 3 PbI 3钙钛矿的物理性质显示出相互矛盾的正面/负面影响，但它们对机械性能的影响仍不清楚。在此，使用分子模拟探索了各种以 TB 为主的双晶 CH 3 NH 3 PbI 3钙钛矿的拉伸特性。结果表明，含TB的CH 3 NH 3 PbI 3根据钙钛矿的拉伸韧性去孪晶特性，钙钛矿可分为四种类型。I 型的特征是平滑的加载流动应力-应变响应，源于相对均匀的应力分布导致 TB 区域的逐渐非晶化。类型 II 和 III 表现为加载应力突然下降，但随后出现明显的延性流动应力-应变曲线，分别是由于涉及 TB 的结构的有限和大面积非晶化造成的。然而，IV 型的突出特点是加载曲线中的双明显峰值，随后是韧性流动响应，源自 TB 区域的局部化到全球化的应力集中，以及非晶化。这项研究提供了对 CH 3 NH机械特性的重要见解3 PbI 3钙钛矿，并表明TB工程是设计机械坚固的混合有机-无机钙钛矿设备系统的有前途的策略。
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