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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)2PbI2–xBrx(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)20≤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)20≤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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