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

Lee, Jung-Hoon; Jaffe, Adam; Lin, Yu; Karunadasa, Hemamala I.; Neaton, Jeffrey B.

doi:10.1021/acsenergylett.0c00772

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

Journal Article · Tue May 19 00:00:00 EDT 2020 · ACS Energy Letters

DOI:https://doi.org/10.1021/acsenergylett.0c00772· OSTI ID:1656776

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^[4]; Neaton, Jeffrey B. ^[5]

Korea Inst. of Science and Technology, Seoul (Korea); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)
Stanford Univ., CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States)
SLAC National Accelerator Lab., Menlo Park, CA (United States); Stanford Univ., CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of California, Berkeley, CA (United States)

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 Im$$\bar{3}$$ 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.

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Research Organization:: SLAC National Accelerator Lab., Menlo Park, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-76SF00515; AC02-05CH11231

OSTI ID:: 1656776

Journal Information:: ACS Energy Letters, Vol. 5, Issue 7; ISSN 2380-8195

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 150 works

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