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Published May 23, 2016 | Supplemental Material
Journal Article Open

Pressure-Dependent Polymorphism and Band-Gap Tuning of Methylammonium Lead Iodide Perovskite

Abstract

We report the pressure-induced crystallographic transitions and optical behavior of MAPbI_3 (MA=methylammonium) 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 ReO_3-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.

Additional Information

© 2016 Wiley-VCH Verlag GmbH & Co. Received: February 19, 2016. Article first published online: 21 Apr 2016. This work is partially supported by NRF-CRP14-2014-03, Custom Electronics, Inc., and the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award No. DE-SC0004993. CHESS is supported by the NSF award DMR-1332208. S.J. acknowledges the support by Binghamton University.

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