期刊
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
卷 55, 期 22, 页码 6540-6544出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/anie.201601788
关键词
band gap; halide perovskite; high-pressure chemistry; phase transitions; photoluminescence
资金
- Custom Electronics, Inc.
- Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub
- Office of Science of the U.S. Department of Energy [DE-SC0004993]
- NSF [DMR-1332208]
- Binghamton University
- [NRF-CRP14-2014-03]
We report the pressure-induced crystallographic transitions and optical behavior of MAPbI(3) (MA=methyl-ammonium) using in situ synchrotron X-ray diffraction and laser-excited photoluminescence spectroscopy, supported by density functional theory (DFT) calculations using the hybrid functional B3PW91 with spin-orbit coupling. The tetragonal polymorph determined at ambient pressure transforms to a ReO3-type cubic phase at 0.3 GPa. Upon continuous compression to 2.7 GPa this cubic polymorph converts into a putative orthorhombic structure. Beyond 4.7 GPa it separates into crystalline and amorphous fractions. During decompression, this phase-mixed material undergoes distinct restoration pathways depending on the peak pressure. In situ pressure photoluminescence investigation suggests a reduction in band gap with increasing pressure up to. 0.3 GPa and then an increase in band gap up to a pressure of 2.7 GPa, in excellent agreement with our DFT calculation prediction.
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