Exploring the transposition effects on the electronic and optical properties of Cs2AgSbCl6via a combined computational-experimental approach†,Journal of Materials Chemistry A

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Exploring the transposition effects on the electronic and optical properties of Cs2AgSbCl6via a combined computational-experimental approach†
Journal of Materials Chemistry A ( IF 10.7 ) Pub Date : 2017-12-28 00:00:00 , DOI: 10.1039/c7ta10062k
Jun Zhou _{1,

2,

3,

4,

5} , Ximing Rong _{5,

6,

7,

8,

9} , Maxim S. Molokeev _{10,

11,

12,

13,

14} , Xiuwen Zhang _{5,

6,

7} , Zhiguo Xia _{1,

2,

3,

4,

5}

Affiliation

The electronic and optical properties of perovskites are related to the local structures of the compounds and define their functional applications. Herein we have prepared a double perovskite Cs₂AgSbCl₆, which crystallized in the cubic structure with the space group Fm-3m and the material is found to have a varied band gap associated with different body colors. The anti-site defect model was established to investigate transposition influence on the optical and electronic properties of the double-perovskite Cs₂AgSbCl₆, and the proposed model clearly explained the as-observed variable body color. Cs₂AgSbCl₆ perovskite has a high decomposition temperature and is stable upon prolonged exposure to air and moisture, which emphasize its potential in the field of photovoltaic absorbers and optoelectronic applications.

中文翻译：

通过组合的计算-实验方法探索对Cs ₂ AgSbCl ₆的电子和光学性质的换位效应†

钙钛矿的电子和光学性质与化合物的局部结构有关，并定义了它们的功能应用。本文中，我们制备了双钙钛矿Cs ₂ AgSbCl ₆，其以空间群Fm -3 m的立方结构结晶，并且发现该材料具有与不同体色相关的变化的带隙。建立了反位缺陷模型，以研究转位对双钙钛矿Cs ₂ AgSbCl ₆的光学和电子性能的影响，并且该模型清楚地解释了观察到的可变体色。铯₂ AgSbCl ₆ 钙钛矿具有较高的分解温度，并且在长时间暴露于空气和湿气中稳定，这突出了其在光伏吸收器和光电应用领域的潜力。

更新日期：2017-12-28

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