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Title: Octahedral tilting instabilities in inorganic halide perovskites

Authors:
;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1419096
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 2 Journal Issue: 2; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Bechtel, Jonathon S., and Van der Ven, Anton. Octahedral tilting instabilities in inorganic halide perovskites. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.025401.
Bechtel, Jonathon S., & Van der Ven, Anton. Octahedral tilting instabilities in inorganic halide perovskites. United States. doi:10.1103/PhysRevMaterials.2.025401.
Bechtel, Jonathon S., and Van der Ven, Anton. Thu . "Octahedral tilting instabilities in inorganic halide perovskites". United States. doi:10.1103/PhysRevMaterials.2.025401.
@article{osti_1419096,
title = {Octahedral tilting instabilities in inorganic halide perovskites},
author = {Bechtel, Jonathon S. and Van der Ven, Anton},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.2.025401},
journal = {Physical Review Materials},
number = 2,
volume = 2,
place = {United States},
year = {2018},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevMaterials.2.025401

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Cited by: 5 works
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Works referenced in this record:

Charge Carriers in Hybrid Organic–Inorganic Lead Halide Perovskites Might Be Protected as Large Polarons
journal, November 2015


Chemical Management for Colorful, Efficient, and Stable Inorganic–Organic Hybrid Nanostructured Solar Cells
journal, March 2013

  • Noh, Jun Hong; Im, Sang Hyuk; Heo, Jin Hyuck
  • Nano Letters, Vol. 13, Issue 4, p. 1764-1769
  • DOI: 10.1021/nl400349b

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Stabilizing Perovskite Structures by Tuning Tolerance Factor: Formation of Formamidinium and Cesium Lead Iodide Solid-State Alloys
journal, December 2015


Local Polar Fluctuations in Lead Halide Perovskite Crystals
journal, March 2017


From soft harmonic phonons to fast relaxational dynamics in CH 3 NH 3 PbBr 3
journal, September 2015


The Renaissance of Halide Perovskites and Their Evolution as Emerging Semiconductors
journal, September 2015


Rotational dynamics of organic cations in the CH 3 NH 3 PbI 3 perovskite
journal, January 2015

  • Chen, Tianran; Foley, Benjamin J.; Ipek, Bahar
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 46
  • DOI: 10.1039/C5CP05348J

Electronic band structure, phonons, and exciton binding energies of halide perovskites CsSnCl 3 , CsSnBr 3 , and CsSnI 3
journal, October 2013


Projector augmented-wave method
journal, December 1994


Octahedral Tilting in Perovskites. II. Structure Stabilizing Forces
journal, February 1997


Structures, Phase Transitions and Tricritical Behavior of the Hybrid Perovskite Methyl Ammonium Lead Iodide
journal, October 2016

  • Whitfield, P. S.; Herron, N.; Guise, W. E.
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep35685

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976


Low trap-state density and long carrier diffusion in organolead trihalide perovskite single crystals
journal, January 2015


Organometal Halide Perovskites as Visible-Light Sensitizers for Photovoltaic Cells
journal, May 2009

  • Kojima, Akihiro; Teshima, Kenjiro; Shirai, Yasuo
  • Journal of the American Chemical Society, Vol. 131, Issue 17, p. 6050-6051
  • DOI: 10.1021/ja809598r

Structural Phase Transitions of the Polymorphs of CsSnI3 by Means of Rietveld Analysis of the X-Ray Diffraction
journal, May 1991

  • Yamada, Koji; Funabiki, Shinya; Horimoto, Hiromi
  • Chemistry Letters, Vol. 20, Issue 5, p. 801-804
  • DOI: 10.1246/cl.1991.801

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Dynamic Stereochemical Activity of the Sn 2+ Lone Pair in Perovskite CsSnBr 3
journal, September 2016

  • Fabini, Douglas H.; Laurita, Geneva; Bechtel, Jonathon S.
  • Journal of the American Chemical Society, Vol. 138, Issue 36
  • DOI: 10.1021/jacs.6b06287

Key Role of Covalent Bonding in Octahedral Tilting in Perovskites
journal, January 2010

  • Garcia-Fernandez, P.; Aramburu, J. A.; Barriuso, M. T.
  • The Journal of Physical Chemistry Letters, Vol. 1, Issue 3
  • DOI: 10.1021/jz900399m

Composition-dependent photoluminescence intensity and prolonged recombination lifetime of perovskite CH 3 NH 3 PbBr 3−x Cl x films
journal, January 2014

  • Zhang, Meng; Yu, Hua; Lyu, Miaoqiang
  • Chem. Commun., Vol. 50, Issue 79
  • DOI: 10.1039/C4CC04973J

Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH 3 NH 3 PbI 3
journal, November 2015


Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide Perovskite
journal, October 2016


An X-ray study of successive phase transitions in CsSnBr 3
journal, May 1986


Electro-optics of perovskite solar cells
journal, December 2014

  • Lin, Qianqian; Armin, Ardalan; Nagiri, Ravi Chandra Raju
  • Nature Photonics, Vol. 9, Issue 2
  • DOI: 10.1038/nphoton.2014.284

Halide Perovskites: Poor Man's High-Performance Semiconductors
journal, May 2016

  • Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.
  • Advanced Materials, Vol. 28, Issue 28
  • DOI: 10.1002/adma.201600265

Revealing the role of organic cations in hybrid halide perovskite CH3NH3PbI3
journal, April 2015

  • Motta, Carlo; El-Mellouhi, Fedwa; Kais, Sabre
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8026

Crystal Growth of the Perovskite Semiconductor CsPbBr 3 : A New Material for High-Energy Radiation Detection
journal, June 2013

  • Stoumpos, Constantinos C.; Malliakas, Christos D.; Peters, John A.
  • Crystal Growth & Design, Vol. 13, Issue 7
  • DOI: 10.1021/cg400645t

High Defect Tolerance in Lead Halide Perovskite CsPbBr 3
journal, January 2017


Screening in crystalline liquids protects energetic carriers in hybrid perovskites
journal, September 2016


Chemical tuning of dynamic cation off-centering in the cubic phases of hybrid tin and lead halide perovskites
journal, January 2017

  • Laurita, Geneva; Fabini, Douglas H.; Stoumpos, Constantinos C.
  • Chemical Science, Vol. 8, Issue 8
  • DOI: 10.1039/C7SC01429E

Coherent Nanotwins and Dynamic Disorder in Cesium Lead Halide Perovskite Nanocrystals
journal, April 2017

  • Bertolotti, Federica; Protesescu, Loredana; Kovalenko, Maksym V.
  • ACS Nano, Vol. 11, Issue 4
  • DOI: 10.1021/acsnano.7b00017

Crystal Structure and Photoconductivity of Cæsium Plumbohalides
journal, November 1958


Crystal preparation and properties of cesium tin(II) trihalides
journal, March 1974

  • Scaife, David E.; Weller, Paul F.; Fisher, Wayne G.
  • Journal of Solid State Chemistry, Vol. 9, Issue 3, p. 308-314
  • DOI: 10.1016/0022-4596(74)90088-7

Atomistic Origins of High-Performance in Hybrid Halide Perovskite Solar Cells
journal, April 2014

  • Frost, Jarvist M.; Butler, Keith T.; Brivio, Federico
  • Nano Letters, Vol. 14, Issue 5
  • DOI: 10.1021/nl500390f

Semiconducting Tin and Lead Iodide Perovskites with Organic Cations: Phase Transitions, High Mobilities, and Near-Infrared Photoluminescent Properties
journal, July 2013

  • Stoumpos, Constantinos C.; Malliakas, Christos D.; Kanatzidis, Mercouri G.
  • Inorganic Chemistry, Vol. 52, Issue 15, p. 9019-9038
  • DOI: 10.1021/ic401215x

Entropic stabilization of mixed A-cation ABX 3 metal halide perovskites for high performance perovskite solar cells
journal, January 2016

  • Yi, Chenyi; Luo, Jingshan; Meloni, Simone
  • Energy & Environmental Science, Vol. 9, Issue 2
  • DOI: 10.1039/C5EE03255E

Electron-hole diffusion lengths > 175 μm in solution-grown CH 3 NH 3 PbI 3 single crystals
journal, January 2015


Formamidinium and Cesium Hybridization for Photo- and Moisture-Stable Perovskite Solar Cell
journal, September 2015

  • Lee, Jin-Wook; Kim, Deok-Hwan; Kim, Hui-Seon
  • Advanced Energy Materials, Vol. 5, Issue 20
  • DOI: 10.1002/aenm.201501310

Dielectric and Thermodynamic Signatures of Low-Temperature Glassy Dynamics in the Hybrid Perovskites CH 3 NH 3 PbI 3 and HC(NH 2 ) 2 PbI 3
journal, January 2016

  • Fabini, Douglas H.; Hogan, Tom; Evans, Hayden A.
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 3
  • DOI: 10.1021/acs.jpclett.5b02821

Order parameters for symmetry-breaking structural transitions: The tetragonal-monoclinic transition in ZrO 2
journal, October 2017


Stability of Perovskite Solar Cells: A Prospective on the Substitution of the A Cation and X Anion
journal, November 2016

  • Wang, Ze; Shi, Zejiao; Li, Taotao
  • Angewandte Chemie International Edition, Vol. 56, Issue 5
  • DOI: 10.1002/anie.201603694

Cs + incorporation into CH 3 NH 3 PbI 3 perovskite: substitution limit and stability enhancement
journal, January 2016

  • Niemann, Ralf G.; Gouda, Laxman; Hu, Jiangang
  • Journal of Materials Chemistry A, Vol. 4, Issue 45
  • DOI: 10.1039/C6TA05869H

On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system
journal, January 2016

  • Travis, W.; Glover, E. N. K.; Bronstein, H.
  • Chemical Science, Vol. 7, Issue 7
  • DOI: 10.1039/C5SC04845A

Spontaneous Octahedral Tilting in the Cubic Inorganic Cesium Halide Perovskites CsSnX 3 and CsPbX 3 (X = F, Cl, Br, I)
journal, September 2017

  • Yang, Ruo Xi; Skelton, Jonathan M.; da Silva, E. Lora
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 19
  • DOI: 10.1021/acs.jpclett.7b02423

Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells
journal, September 2016

  • Azarhoosh, Pooya; McKechnie, Scott; Frost, Jarvist M.
  • APL Materials, Vol. 4, Issue 9
  • DOI: 10.1063/1.4955028

Improved Understanding of the Electronic and Energetic Landscapes of Perovskite Solar Cells: High Local Charge Carrier Mobility, Reduced Recombination, and Extremely Shallow Traps
journal, September 2014

  • Oga, Hikaru; Saeki, Akinori; Ogomi, Yuhei
  • Journal of the American Chemical Society, Vol. 136, Issue 39
  • DOI: 10.1021/ja506936f

Reversible Halide Exchange Reaction of Organometal Trihalide Perovskite Colloidal Nanocrystals for Full-Range Band Gap Tuning
journal, July 2015


Phase stability and transformations in the halide perovskite CsSnI 3
journal, April 2015

  • da Silva, E. Lora; Skelton, Jonathan M.; Parker, Stephen C.
  • Physical Review B, Vol. 91, Issue 14
  • DOI: 10.1103/PhysRevB.91.144107

Cesium-doped methylammonium lead iodide perovskite light absorber for hybrid solar cells
journal, July 2014


Die Gesetze der Krystallochemie
journal, May 1926


Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


VESTA : a three-dimensional visualization system for electronic and structural analysis
journal, May 2008


Coupled order parameters in the Landau theory of phase transitions in solids
journal, June 1991


Structural Instabilities Related to Highly Anharmonic Phonons in Halide Perovskites
journal, June 2017

  • Marronnier, Arthur; Lee, Heejae; Geffroy, Bernard
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 12
  • DOI: 10.1021/acs.jpclett.7b00807

Tuning the Optical Properties of Cesium Lead Halide Perovskite Nanocrystals by Anion Exchange Reactions
journal, August 2015

  • Akkerman, Quinten A.; D’Innocenzo, Valerio; Accornero, Sara
  • Journal of the American Chemical Society, Vol. 137, Issue 32
  • DOI: 10.1021/jacs.5b05602

Charge-Carrier Dynamics in Organic-Inorganic Metal Halide Perovskites
journal, May 2016


Cesium-containing triple cation perovskite solar cells: improved stability, reproducibility and high efficiency
journal, January 2016

  • Saliba, Michael; Matsui, Taisuke; Seo, Ji-Youn
  • Energy & Environmental Science, Vol. 9, Issue 6
  • DOI: 10.1039/C5EE03874J

Electron-Hole Diffusion Lengths Exceeding 1 Micrometer in an Organometal Trihalide Perovskite Absorber
journal, October 2013

  • Stranks, S. D.; Eperon, G. E.; Grancini, G.
  • Science, Vol. 342, Issue 6156, p. 341-344
  • DOI: 10.1126/science.1243982

Dynamical Origin of the Rashba Effect in Organohalide Lead Perovskites: A Key to Suppressed Carrier Recombination in Perovskite Solar Cells?
journal, April 2016

  • Etienne, Thibaud; Mosconi, Edoardo; De Angelis, Filippo
  • The Journal of Physical Chemistry Letters, Vol. 7, Issue 9
  • DOI: 10.1021/acs.jpclett.6b00564

Study of Phase Transitions by Transient Methods
journal, March 2008


A neutron diffraction study of anharmonic thermal vibrations in cubic CsPb X 3
journal, January 1980


Dielectric study of CH3NH3PbX3 (X = Cl, Br, I)
journal, July 1992

  • Onoda-Yamamuro, Noriko; Matsuo, Takasuke; Suga, Hiroshi
  • Journal of Physics and Chemistry of Solids, Vol. 53, Issue 7
  • DOI: 10.1016/0022-3697(92)90121-S

The dynamics of methylammonium ions in hybrid organic–inorganic perovskite solar cells
journal, May 2015

  • Leguy, Aurelien M. A.; Frost, Jarvist Moore; McMahon, Andrew P.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8124

Covalent dependence of octahedral rotations in orthorhombic perovskite oxides
journal, September 2014

  • Cammarata, Antonio; Rondinelli, James M.
  • The Journal of Chemical Physics, Vol. 141, Issue 11
  • DOI: 10.1063/1.4895967

The classification of tilted octahedra in perovskites
journal, November 1972

  • Glazer, A. M.
  • Acta Crystallographica Section B Structural Crystallography and Crystal Chemistry, Vol. 28, Issue 11
  • DOI: 10.1107/S0567740872007976

Group-Theoretical Analysis of Octahedral Tilting in Perovskites
journal, December 1998

  • Howard, C. J.; Stokes, H. T.
  • Acta Crystallographica Section B Structural Science, Vol. 54, Issue 6, p. 782-789
  • DOI: 10.1107/S0108768198004200

Valence and conduction band tuning in halide perovskites for solar cell applications
journal, January 2016

  • Meloni, Simone; Palermo, Giulia; Ashari-Astani, Negar
  • Journal of Materials Chemistry A, Vol. 4, Issue 41
  • DOI: 10.1039/C6TA04949D

Organic Cations Might Not Be Essential to the Remarkable Properties of Band Edge Carriers in Lead Halide Perovskites
journal, October 2016


Under the spotlight: The organic–inorganic hybrid halide perovskite for optoelectronic applications
journal, June 2015


A mixed-cation lead mixed-halide perovskite absorber for tandem solar cells
journal, January 2016


High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide Perovskites
journal, December 2013

  • Wehrenfennig, Christian; Eperon, Giles E.; Johnston, Michael B.
  • Advanced Materials, Vol. 26, Issue 10
  • DOI: 10.1002/adma.201305172

Finite-temperature properties of strongly anharmonic and mechanically unstable crystal phases from first principles
journal, December 2013


Lattice dynamics in perovskite halides CsSn X 3 with X = I ,   Br ,   Cl
journal, November 2014


Efficient carrier transport in halide perovskites: theoretical perspectives
journal, January 2014


The exploration of nonlinear elasticity and its efficient parameterization for crystalline materials
journal, October 2017


Octahedral Rotation Preferences in Perovskite Iodides and Bromides
journal, February 2016


A Mössbauer Study of the Phase Transitions in CsSnBr3
journal, August 1992


Nanocrystals of Cesium Lead Halide Perovskites (CsPbX 3 , X = Cl, Br, and I): Novel Optoelectronic Materials Showing Bright Emission with Wide Color Gamut
journal, February 2015

  • Protesescu, Loredana; Yakunin, Sergii; Bodnarchuk, Maryna I.
  • Nano Letters, Vol. 15, Issue 6
  • DOI: 10.1021/nl5048779

CsSnI3 : Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions
journal, May 2012

  • Chung, In; Song, Jung-Hwan; Im, Jino
  • Journal of the American Chemical Society, Vol. 134, Issue 20, p. 8579-8587
  • DOI: 10.1021/ja301539s

Giant Rashba Splitting in CH 3 NH 3 PbBr 3 Organic-Inorganic Perovskite
journal, September 2016


The relation of the electrical conductivity in single crystals of rhenium trioxide to the conductivities of Sr2MgReO6 and NaxWO3
journal, December 1965

  • Ferretti, A.; Rogers, D. B.; Goodenough, J. B.
  • Journal of Physics and Chemistry of Solids, Vol. 26, Issue 12
  • DOI: 10.1016/0022-3697(65)90237-4

Real-Time Observation of Organic Cation Reorientation in Methylammonium Lead Iodide Perovskites
journal, August 2015

  • Bakulin, Artem A.; Selig, Oleg; Bakker, Huib J.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 18
  • DOI: 10.1021/acs.jpclett.5b01555