正交晶系
单斜晶系
四方晶系
蓝移
卤化物
带隙
衍射
密度泛函理论
材料科学
红移
结晶学
粘结长度
同步加速器
吸收光谱法
相(物质)
化学
光学
晶体结构
计算化学
光电子学
无机化学
物理
光致发光
有机化学
银河系
量子力学
作者
Mauro Coduri,Timothy A. Strobel,Marek Szafrański,Andrzej Katrusiak,Arup Mahata,Federico Cova,Sara Bonomi,Edoardo Mosconi,Filippo De Angelis,Lorenzo Malavasi
标识
DOI:10.1021/acs.jpclett.9b03046
摘要
Here we report on the first structural and optical high-pressure investigation of MASnBr3 (MA = [CH3NH3]+) and CsSnBr3 halide perovskites. A massive red shift of 0.4 eV for MASnBr3 and 0.2 eV for CsSnBr3 is observed within 1.3 to 1.5 GPa from absorption spectroscopy, followed by a huge blue shift of 0.3 and 0.5 eV, respectively. Synchrotron powder diffraction allowed us to correlate the upturn in the optical properties trend (onset of blue shift) with structural phase transitions from cubic to orthorhombic in MASnBr3 and from tetragonal to monoclinic for CsSnBr3. Density functional theory calculations indicate a different underlying mechanism affecting the band gap evolution with pressure, a key role of metal-halide bond lengths for CsSnBr3 and cation orientation for MASnBr3, thus showing the impact of a different A-cation on the pressure response. Finally, the investigated phases, differently from the analogous Pb-based counterparts, are robust against amorphization showing defined diffraction up to the maximum pressure used in the experiments.
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