Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells

Marronnier, Arthur; Roma, Guido; Boyer-Richard, Soline; Pedesseau, Laurent; Jancu, Jean-Marc; Bonnassieux, Yvan; Katan, Claudine; Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.; Even, Jacky

doi:10.1021/acsnano.8b00267

Title: Anharmonicity and Disorder in the Black Phases of Cesium Lead Iodide Used for Stable Inorganic Perovskite Solar Cells

Journal Article · 22 March 2018 · ACS Nano

DOI: https://doi.org/10.1021/acsnano.8b00267 · OSTI ID:1436785

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^[3]; Jancu, Jean-Marc ^[3]; Bonnassieux, Yvan ^[1];

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Ecole Polytechnique, Palaiseau (France); Universite Paris-Saclay, Palaiseau (France)
Universite Paris-Saclay, Gif sur Yvette (France)
Univ. Rennes (France)
Energy Frontier Research Centers (EFRC) (United States). Argonne-Northwestern Solar Energy Research Center (ANSER)

Hybrid organic–inorganic perovskites emerged as a new generation of absorber materials for high-efficiency low-cost solar cells in 2009. Very recently, fully inorganic perovskite quantum dots also led to promising efficiencies, making them a potentially stable and efficient alternative to their hybrid cousins. Currently, the record efficiency is obtained with CsPbI₃, whose crystallographical characterization is still limited. Here, we show through high-resolution in situ synchrotron XRD measurements that CsPbI₃ can be undercooled below its transition temperature and temporarily maintained in its perovskite structure down to room temperature, stabilizing a metastable perovskite polytype (black γ-phase) crucial for photovoltaic applications. Our analysis of the structural phase transitions reveals a highly anisotropic evolution of the individual lattice parameters versus temperature. Structural, vibrational, and electronic properties of all the experimentally observed black phases are further inspected based on several theoretical approaches. Whereas the black γ-phase is shown to behave harmonically around equilibrium, for the tetragonal phase, density functional theory reveals the same anharmonic behavior, with a Brillouin zone-centered double-well instability, as for the cubic phase. Using total energy and vibrational entropy calculations, we highlight the competition between all the low-temperature phases of CsPbI₃ (γ, δ, β) and show that avoiding the order–disorder entropy term arising from double-well instabilities is key to preventing the formation of the yellow perovskitoid phase. A symmetry-based tight-binding model, validated by self-consistent GW calculations including spin–orbit coupling, affords further insight into their electronic properties, with evidence of Rashba effect for both cubic and tetragonal phases when using the symmetry-breaking structures obtained through frozen phonon calculations.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC-0012541; AC02-06CH11357

OSTI ID:: 1436785

Journal Information:: ACS Nano, Vol. 12, Issue 4; ISSN 1936-0851

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: ENGLISH

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Linked Research (3)

Figures / Tables (10)

η = 0" in table 2). Given that the tetragonal structure relaxes to a slightly orthorhombic one when breaking the symmetry (figure c), we use for this figure the same orthorhombic convention for the high-symmetry points of the Brillouin zone as the one used in (c) and (d). (b) Potential energy surface for tetragonal CsPbI₃ on a path following the most unstable optical phonon’s eigenvector at Γ versus displacement parameter η. A 0.38Å 3N dimensional displacement is required to attain the new minimum. ω_{frozenphonons} and Φ₄ are obtained by fitting equation 1. (c) Phonon modes of tetragonal CsPbI₃ at the true equilibrium structure (slightly orthorhombic) obtained through geometry optimization of the symmetry-broken structure (denoted as "η ≠ 0" in table 2). The imaginary modes at Γ were eliminated thanks to tight convergence thresholds and the frozen phonon method. (d) Phonon modes of the orthorhombic γ-phase of CsPbI₃ in the structure optimized from our experimental data (see table 2)." data-ostiid="1436785">

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Band structure
Phonons
Chemical structure
Phase transitions
Perovskites
inorganic perovskite solar cells
anharmonicity
cesium
phonons
DFT
SXRD
Rashba

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