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Lattice Compression Increases the Activation Barrier for Phase Segregation in Mixed-Halide Perovskites
ACS Energy Letters ( IF 19.3 ) Pub Date : 2020-09-01 , DOI: 10.1021/acsenergylett.0c01474 Loreta A. Muscarella 1 , Eline M. Hutter 1, 2 , Francesca Wittmann 1 , Young Won Woo 3 , Young-Kwang Jung 3 , Lucie McGovern 1 , Jan Versluis 1 , Aron Walsh 3, 4 , Huib J. Bakker 1 , Bruno Ehrler 1
ACS Energy Letters ( IF 19.3 ) Pub Date : 2020-09-01 , DOI: 10.1021/acsenergylett.0c01474 Loreta A. Muscarella 1 , Eline M. Hutter 1, 2 , Francesca Wittmann 1 , Young Won Woo 3 , Young-Kwang Jung 3 , Lucie McGovern 1 , Jan Versluis 1 , Aron Walsh 3, 4 , Huib J. Bakker 1 , Bruno Ehrler 1
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The bandgap tunability of mixed-halide perovskites makes them promising candidates for light-emitting diodes and tandem solar cells. However, illuminating mixed-halide perovskites results in the formation of segregated phases enriched in a single halide. This segregation occurs through ion migration, which is also observed in single-halide compositions, and whose control is thus essential to enhance the lifetime and stability. Using pressure-dependent transient absorption spectroscopy, we find that the formation rates of both iodide- and bromide-rich phases in MAPb(BrxI1–x)3 reduce by 2 orders of magnitude on increasing the pressure to 0.3 GPa. We explain this reduction from a compression-induced increase of the activation energy for halide migration, which is supported by first-principle calculations. A similar mechanism occurs when the unit cell volume is reduced by incorporating a smaller cation. These findings reveal that stability with respect to halide segregation can be achieved either physically through compressive stress or chemically through compositional engineering.
中文翻译：
晶格压缩增加了混合卤化物钙钛矿中相分离的活化障碍
混合卤化物钙钛矿的带隙可调性使其成为发光二极管和串联太阳能电池的有希望的候选者。但是，照亮混合卤化物钙钛矿会形成富含单个卤化物的偏析相。这种分离是通过离子迁移发生的，这在单卤化物组合物中也观察到，因此其控制对于延长寿命和稳定性至关重要。使用压力依赖性瞬态吸收光谱法，我们发现MAPb（Br x I 1– x）3中富碘和富溴相的形成速率将压力增加到0.3 GPa时减小2个数量级。我们解释了这种减少是由于压缩原理引起的卤化物迁移活化能的增加，这是第一性原理计算所支持的。当通过掺入较小的阳离子减少晶胞体积时，会发生类似的机理。这些发现表明，关于卤化物偏析的稳定性可以通过压应力物理地实现或通过成分工程化学地实现。
更新日期：2020-10-11
中文翻译：
晶格压缩增加了混合卤化物钙钛矿中相分离的活化障碍
混合卤化物钙钛矿的带隙可调性使其成为发光二极管和串联太阳能电池的有希望的候选者。但是，照亮混合卤化物钙钛矿会形成富含单个卤化物的偏析相。这种分离是通过离子迁移发生的，这在单卤化物组合物中也观察到，因此其控制对于延长寿命和稳定性至关重要。使用压力依赖性瞬态吸收光谱法，我们发现MAPb（Br x I 1– x）3中富碘和富溴相的形成速率将压力增加到0.3 GPa时减小2个数量级。我们解释了这种减少是由于压缩原理引起的卤化物迁移活化能的增加，这是第一性原理计算所支持的。当通过掺入较小的阳离子减少晶胞体积时，会发生类似的机理。这些发现表明，关于卤化物偏析的稳定性可以通过压应力物理地实现或通过成分工程化学地实现。
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