Tolerance Factor and Cooperative Tilting Effects in Vacancy-Ordered Double Perovskite Halides

Maughan, Annalise E.; Ganose, Alex M.; Almaker, Mohammed A.; Scanlon, David O.; Neilson, James R.

doi:10.1021/acs.chemmater.8b01549

Title: Tolerance Factor and Cooperative Tilting Effects in Vacancy-Ordered Double Perovskite Halides

Journal Article · Wed May 23 00:00:00 EDT 2018 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.8b01549· OSTI ID:1471623

^[1]; Ganose, Alex M. ^[2]; Almaker, Mohammed A. ^[1];

^[2];

^[1]

Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523-1872, United States
Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, United Kingdom; Diamond Light Source Ltd., Diamond House, Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, United Kingdom; Thomas Young Centre, University College London, Gower Street, London WC1E 6BT, United Kingdom

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

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

OSTI ID:: 1471623

Journal Information:: Chemistry of Materials, Vol. 30, Issue 11; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: ENGLISH

References (31)

Metal-halide perovskites for photovoltaic and light-emitting devices Stranks, Samuel D.; Snaith, Henry J. Nature Nanotechnology, Vol. 10, Issue 5 https://doi.org/10.1038/nnano.2015.90	journal	May 2015
Die Gesetze der Krystallochemie Goldschmidt, V. M. Die Naturwissenschaften, Vol. 14, Issue 21 https://doi.org/10.1007/BF01507527	journal	May 1926
Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties Stoumpos, Constantinos C.; Malliakas, Christos D.; Kanatzidis, Mercouri G. Inorganic Chemistry, Vol. 52, Issue 15, p. 9019-9038 https://doi.org/10.1021/ic401215x	journal	July 2013
Observation of a hot-phonon bottleneck in lead-iodide perovskites Yang, Ye; Ostrowski, David P.; France, Ryan M. Nature Photonics, Vol. 10, Issue 1 https://doi.org/10.1038/nphoton.2015.213	journal	October 2015
Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas Journal of the American Chemical Society, Vol. 139, Issue 32 https://doi.org/10.1021/jacs.7b04981	journal	August 2017
Large polarons in lead halide perovskites Miyata, Kiyoshi; Meggiolaro, Daniele; Trinh, M. Tuan Science Advances, Vol. 3, Issue 8 https://doi.org/10.1126/sciadv.1701217	journal	August 2017
Octahedral Tilting in Perovskites. I. Geometrical Considerations Woodward, P. M. Acta Crystallographica Section B Structural Science, Vol. 53, Issue 1 https://doi.org/10.1107/S0108768196010713	journal	February 1997
Intrinsic defects in a photovoltaic perovskite variant Cs ₂ SnI ₆ Xiao, Zewen; Zhou, Yuanyuan; Hosono, Hideo Physical Chemistry Chemical Physics, Vol. 17, Issue 29 https://doi.org/10.1039/C5CP03102H	journal	January 2015
Defect Tolerance to Intolerance in the Vacancy-Ordered Double Perovskite Semiconductors Cs ₂ SnI ₆ and Cs ₂ TeI ₆ Maughan, Annalise E.; Ganose, Alex M.; Bordelon, Mitchell M. Journal of the American Chemical Society, Vol. 138, Issue 27 https://doi.org/10.1021/jacs.6b03207	journal	June 2016
Thin-Film Deposition and Characterization of a Sn-Deficient Perovskite Derivative Cs ₂ SnI ₆ Saparov, Bayrammurad; Sun, Jon-Paul; Meng, Weiwei Chemistry of Materials, Vol. 28, Issue 7 https://doi.org/10.1021/acs.chemmater.6b00433	journal	March 2016
Air-Stable Molecular Semiconducting Iodosalts for Solar Cell Applications: Cs₂SnI₆ as a Hole Conductor Lee, Byunghong; Stoumpos, Constantinos C.; Zhou, Nanjia Journal of the American Chemical Society, Vol. 136, Issue 43, p. 15379-15385 https://doi.org/10.1021/ja508464w	journal	October 2014
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
The Nanoscale Ordered MAterials Diffractometer NOMAD at the Spallation Neutron Source SNS Neuefeind, Jörg; Feygenson, Mikhail; Carruth, John Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, Vol. 287 https://doi.org/10.1016/j.nimb.2012.05.037	journal	September 2012
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Influence of the exchange screening parameter on the performance of screened hybrid functionals Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F. The Journal of Chemical Physics, Vol. 125, Issue 22 https://doi.org/10.1063/1.2404663	journal	December 2006
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
Linear optical properties in the projector-augmented wave methodology Gajdoš, M.; Hummer, K.; Kresse, G. Physical Review B, Vol. 73, Issue 4 https://doi.org/10.1103/PhysRevB.73.045112	journal	January 2006
Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite Beecher, Alexander N.; Semonin, Octavi E.; Skelton, Jonathan M. ACS Energy Letters, Vol. 1, Issue 4 https://doi.org/10.1021/acsenergylett.6b00381	journal	October 2016
Inelastic neutron scattering from transverse acoustic modes in K2SnCl6 Waschk, V.; Pelzl, J.; Höck, K. -H. Solid State Communications, Vol. 52, Issue 10 https://doi.org/10.1016/0038-1098(84)90249-7	journal	December 1984
Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database Brown, I. D.; Altermatt, D. Acta Crystallographica Section B Structural Science, Vol. 41, Issue 4 https://doi.org/10.1107/S0108768185002063	journal	August 1985
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976

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Advances in modelling and simulation of halide perovskites for solar cell applications Yu, Chol-Jun Journal of Physics: Energy, Vol. 1, Issue 2 https://doi.org/10.1088/2515-7655/aaf143	journal	January 2019
Tin Halide Perovskite (ASnX 3 ) Solar Cells: A Comprehensive Guide toward the Highest Power Conversion Efficiency Nasti, Giuseppe; Abate, Antonio Advanced Energy Materials https://doi.org/10.1002/aenm.201902467	journal	September 2019
The chemical forces underlying octahedral tilting in halide perovskites Butler, Keith T. Journal of Materials Chemistry C, Vol. 6, Issue 44 https://doi.org/10.1039/c8tc02976h	journal	January 2018
The Role of Goldschmidt’s Tolerance Factor in the Formation of A ₂ BX ₆ Double Halide Perovskites and its Optimal Range Fedorovskiy, Alexander E.; Drigo, Nikita A.; Nazeeruddin, Mohammad Khaja Small Methods, Vol. 4, Issue 5 https://doi.org/10.1002/smtd.201900426	journal	July 2019
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Computational prediction of structural, electronic, and optical properties and phase stability of double perovskites K ₂ SnX ₆ (X = I, Br, Cl) Jong, Un-Gi; Yu, Chol-Jun; Kye, Yun-Hyok RSC Advances, Vol. 10, Issue 1 https://doi.org/10.1039/c9ra09232c	journal	January 2020
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