Arranging strategies for A-site cations: impact on the stability and carrier migration of hybrid perovskite materials,Inorganic Chemistry Frontiers

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Arranging strategies for A-site cations: impact on the stability and carrier migration of hybrid perovskite materials
Inorganic Chemistry Frontiers ( IF 6.1 ) Pub Date : 2020-03-02 , DOI: 10.1039/d0qi00102c
Wei Jian _{1,

2,

3,

4,

5} , Ran Jia _{1,

2,

3,

4,

5} , Hong-Xing Zhang _{1,

2,

3,

4,

5} , Fu-Quan Bai _{1,

2,

3,

4,

5}

Affiliation

Cesium (Cs)–formamidinium (FA)–methylammonium (MA) triple cation-based perovskite materials have led to the most efficient and stable perovskite solar cells reported. However, most studies focused on the relationship between crystal structure distortion and efficiency. Herein, the role of cations that have been neglected all the time is emphasized firstly in the nanoscale model by state-of-the-art simulation combining static, ab initio dynamic and nonadiabatic molecular dynamic simulations. Considering the influence of Cs sites, the structural robustness is confirmed and the structurally related stability is not very sensitive to the position of Cs cations. Upon heating at 298 K, Cs cations can suppress halide redistribution and phase separation. The detailed time-domain atomistic analysis of charge carrier dynamics indicates that the electron–hole recombination time of 5% Cs systems is slower as the values of nonadiabatic coupling are smaller (sub-1.5 meV) and the coherence time is shorter (sub-10 fs). These results promote the comprehensive understanding of the influence of cations on perovskite materials and pave the way to further increasing the efficiency of perovskite-enabled photovoltaic materials.

中文翻译：

A位阳离子的排列策略：对钙钛矿杂化材料的稳定性和载流子迁移的影响

基于铯（Cs）-甲ami（FA）-甲基铵（MA）三阳离子的钙钛矿材料已成为报道的最高效，最稳定的钙钛矿太阳能电池。但是，大多数研究集中在晶体结构畸变与效率之间的关系上。在此，首先通过结合静态，从头算的最新模拟在纳米级模型中强调了一直被忽略的阳离子的作用。动力学和非绝热分子动力学模拟。考虑到Cs位点的影响，确定了结构坚固性，并且结构相关的稳定性对Cs阳离子的位置不是很敏感。在298 K加热时，Cs阳离子可以抑制卤化物的重新分布和相分离。电荷载流子动力学的详细时域原子分析表明，5％Cs系统的电子-空穴复合时间较慢，因为非绝热耦合的值较小（小于1.5 meV），相干时间较短（小于10） fs）。这些结果促进了对阳离子对钙钛矿材料影响的全面理解，并为进一步提高钙钛矿型光伏材料的效率铺平了道路。

更新日期：2020-04-24

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