Origins of the Pressure-Induced Phase Transition and Metallization in the Halide Perovskite (CH3NH3)PbI3

Title
Origins of the Pressure-Induced Phase Transition and Metallization in the Halide Perovskite (CH3NH3)PbI3
Authors
이정훈Adam JaffeYu LinHemamala I. KarunadasaJeffrey B. Neaton
Issue Date
2020-07
Publisher
ACS energy letters
Citation
VOL 5, NO 7-2181
Abstract
Hybrid halide perovskites are promising for applications because of their favorable optoelectronic properties and low cost. Here we investigate the effects of hydrostatic pressure on the structural and electronic properties of (MA)PbI3 (MA = CH3NH3+) using first-principles density functional theory calculations. Our calculations predict that at a pressure of 0.23 GPa, the orthorhombic Fmmm phase becomes unstable with respect to a cubic Im3? phase, in good agreement with room-temperature experiments (∼0.3 GPa). At higher pressures, about 6 GPa, we predict the onset of pronounced intra- and interoctahedral distortions. This symmetry lowering leads to the introduction of I 5p?I 5p* antibonding and Pb 6p?Pb 6p bonding character into the valence band maximum (VBM) and the conduction band minimum (CBM) states, respectively. We find this change in bond character explains the evolution of the VBM and CBM states under compression, trends that ultimately lead to metallization at significantly higher pressures.
URI
http://pubs.kist.re.kr/handle/201004/72456
ISSN
2380-8195
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KIST Publication > Article
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