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Interplay of Static and Dynamic Disorder in the Mixed-Metal Chalcohalide Sn2SbS2I3
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2023-05-30 , DOI: 10.1021/jacs.2c13336 Adair Nicolson 1 , Joachim Breternitz 2 , Seán R Kavanagh 1, 3 , Yvonne Tomm 2 , Kazuki Morita 3, 4 , Alexander G Squires 1 , Michael Tovar 2 , Aron Walsh 3 , Susan Schorr 2, 5 , David O Scanlon 1
Journal of the American Chemical Society ( IF 14.4 ) Pub Date : 2023-05-30 , DOI: 10.1021/jacs.2c13336 Adair Nicolson 1 , Joachim Breternitz 2 , Seán R Kavanagh 1, 3 , Yvonne Tomm 2 , Kazuki Morita 3, 4 , Alexander G Squires 1 , Michael Tovar 2 , Aron Walsh 3 , Susan Schorr 2, 5 , David O Scanlon 1
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Chalcohalide mixed-anion crystals have seen a rise in interest as “perovskite-inspired materials” with the goal of combining the ambient stability of metal chalcogenides with the exceptional optoelectronic performance of metal halides. Sn2SbS2I3 is a promising candidate, having achieved a photovoltaic power conversion efficiency above 4%. However, there is uncertainty over the crystal structure and physical properties of this crystal family. Using a first-principles cluster expansion approach, we predict a disordered room-temperature structure, comprising both static and dynamic cation disorder on different crystallographic sites. These predictions are confirmed using single-crystal X-ray diffraction. Disorder leads to a lowering of the bandgap from 1.8 eV at low temperature to 1.5 eV at the experimental annealing temperature of 573 K. Cation disorder tailoring the bandgap allows for targeted application or for the use in a graded solar cell, which when combined with material properties associated with defect and disorder tolerance, encourages further investigation into the group IV/V chalcohalide family for optoelectronic applications.
中文翻译：
混合金属硫卤化物 Sn2SbS2I3 中静态和动态无序的相互作用
硫卤化物混合阴离子晶体作为“钙钛矿材料”越来越受到人们的关注，其目标是将金属硫属化物的环境稳定性与金属卤化物的卓越光电性能相结合。Sn 2 SbS 2 I 3是一个很有前途的候选者，其光伏发电转换效率已达到4%以上。然而，该晶体家族的晶体结构和物理性质存在不确定性。使用第一原理簇扩展方法，我们预测了无序的室温结构，包括不同晶体位点上的静态和动态阳离子无序。这些预测已通过单晶 X 射线衍射得到证实。无序导致带隙从低温下的 1.8 eV 降低到 573 K 实验退火温度下的 1.5 eV。阳离子无序调整带隙允许有针对性的应用或用于分级太阳能电池，当与材料结合时与缺陷和紊乱耐受性相关的特性，
更新日期：2023-05-30
中文翻译：
混合金属硫卤化物 Sn2SbS2I3 中静态和动态无序的相互作用
硫卤化物混合阴离子晶体作为“钙钛矿材料”越来越受到人们的关注，其目标是将金属硫属化物的环境稳定性与金属卤化物的卓越光电性能相结合。Sn 2 SbS 2 I 3是一个很有前途的候选者，其光伏发电转换效率已达到4%以上。然而，该晶体家族的晶体结构和物理性质存在不确定性。使用第一原理簇扩展方法，我们预测了无序的室温结构，包括不同晶体位点上的静态和动态阳离子无序。这些预测已通过单晶 X 射线衍射得到证实。无序导致带隙从低温下的 1.8 eV 降低到 573 K 实验退火温度下的 1.5 eV。阳离子无序调整带隙允许有针对性的应用或用于分级太阳能电池，当与材料结合时与缺陷和紊乱耐受性相关的特性，
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