Structure and Optical Properties of Layered Perovskite (MA)2PbI2–xBrx(SCN)2 (0 ≤ x < 1.6),Inorganic Chemistry

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Structure and Optical Properties of Layered Perovskite (MA)2PbI2–xBrx(SCN)2 (0 ≤ x < 1.6)
Inorganic Chemistry ( IF 4.3 ) Pub Date : 2020-11-24 , DOI: 10.1021/acs.inorgchem.0c02686
Takafumi Yamamoto _{1,

2} , Iain W. H. Oswald ₃ , Christopher N. Savory _{4,

5} , Takuya Ohmi ₁ , Alexandra A. Koegel ₃ , David O. Scanlon _{4,

5,

6} , Hiroshi Kageyama _{2,

7} , James R. Neilson ₃

Affiliation

The layered perovskite (MA)₂PbI₂(SCN)₂ (MA = CH₃NH₃⁺) is a member of an emerging series of compounds derived from hybrid organic–inorganic perovskites. Here, we successfully synthesized (MA)₂PbI_2–xBr_x(SCN)₂ (0 ≤ x < 1.6) by using a solid-state reaction. Despite smaller bromide substitution for iodine, 1% linear expansion along the a axis was observed at x ∼ 0.4 due to a change of the orientation of the SCN^– anions. Diffuse reflectance spectra reveal that the optical band gap increases by the bromide substitution, which is supported by the DFT calculations. Curiously, bromine-rich compounds where x ≥ 0.8 are light sensitive, leading to partial decomposition after ∼24 h. This study demonstrates that the layered perovskite (MA)₂PbI₂(SCN)₂ tolerates a wide range of bromide substitution toward tuning the band gap energy.

中文翻译：

层状钙钛矿（MA）₂ PbI _{2– x} Br _x（SCN）₂（0≤x <1.6）的结构和光学性质

层状钙钛矿（MA）₂ PbI ₂（SCN）₂（MA = CH ₃ NH ₃⁺）是衍生自杂化有机-无机钙钛矿的一系列新兴化合物的成员。在这里，我们通过固相反应成功地合成了（MA）₂ PbI _{2- x} Br _x（SCN）₂（0≤x <1.6）。尽管更小的溴化物代替碘，1％线性沿着扩张一个在观察轴线X〜0.4由于SCN的定向的改变^-阴离子。漫反射光谱表明，溴化物取代增加了光学带隙，这在DFT计算中得到了支持。奇怪的是，富含溴的化合物，其中X ≥0.8是光敏感的，~24小时后导致部分分解。这项研究表明，层状钙钛矿（MA）₂ PbI ₂（SCN）₂耐受宽范围的溴化物取代，以调节带隙能。

更新日期：2020-12-07

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