Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes

Li, Jingrui; Järvi, Jari; Rinke, Patrick

doi:10.1103/PhysRevB.98.045201

Title: Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes

Authors:: Li, Jingrui; Järvi, Jari; Rinke, Patrick

Publication Date:: Tue Jul 03 00:00:00 EDT 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1458792

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 98 Journal Issue: 4; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Li, Jingrui, Järvi, Jari, and Rinke, Patrick. Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevB.98.045201.

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                    Li, Jingrui, Järvi, Jari, & Rinke, Patrick. Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes.  United States.  https://doi.org/10.1103/PhysRevB.98.045201

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                    Li, Jingrui, Järvi, Jari, and Rinke, Patrick. Tue .  
"Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes".  United States.  https://doi.org/10.1103/PhysRevB.98.045201.

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@article{osti_1458792,

  title        = {Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes},

  author       = {Li, Jingrui and Järvi, Jari and Rinke, Patrick},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.98.045201},

  journal      = {Physical Review B},

  number       = 4,

  volume       = 98,

  place        = {United States},

  year         = {Tue Jul 03 00:00:00 EDT 2018},

  month        = {Tue Jul 03 00:00:00 EDT 2018}

}

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Title: Multiscale model for disordered hybrid perovskites: The concept of organic cation pair modes

Citation Formats

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

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Self-consistent relativistic band structure of the CH 3 NH 3 PbI 3 perovskite journal, July 2014

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

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Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9% journal, August 2012

Dynamic disorder in methylammoniumtrihalogenoplumbates (II) observed by millimeter‐wave spectroscopy journal, December 1987

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Organometallic Halide Perovskites: Sharp Optical Absorption Edge and Its Relation to Photovoltaic Performance journal, March 2014

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Nanoscale Charge Localization Induced by Random Orientations of Organic Molecules in Hybrid Perovskite CH 3 NH 3 PbI 3 journal, December 2014

Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites journal, January 2015

Role of hydrogen-bonding and its interplay with octahedral tilting in CH 3 NH 3 PbI 3 journal, January 2015

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

Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH3NH3PbI3 journal, October 2013

Hybrid Perovskites for Photovoltaics: Charge-Carrier Recombination, Diffusion, and Radiative Efficiencies journal, December 2015

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Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework journal, July 2015

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journal, March 2013

Generalized Gradient Approximation Made Simple
journal, October 1996

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journal, January 2008

Origin of J – V Hysteresis in Perovskite Solar Cells
journal, February 2016

Molecular ferroelectric contributions to anomalous hysteresis in hybrid perovskite solar cells
journal, August 2014

Room-temperature dynamic correlation between methylammonium molecules in lead-iodine based perovskites: An ab initio molecular dynamics perspective
journal, December 2016

The emergence of perovskite solar cells
journal, July 2014

Organometal Halide Perovskite Solar Cell Materials Rationalized: Ultrafast Charge Generation, High and Microsecond-Long Balanced Mobilities, and Slow Recombination
journal, February 2014

Ionic polarization-induced current–voltage hysteresis in CH3NH3PbX3 perovskite solar cells
journal, February 2016

Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications
journal, March 2014

Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction
journal, July 2016

Self-consistent relativistic band structure of the $CH_{3} NH_{3} PbI_{3}$ perovskite
journal, July 2014

Hybrid Organic–Inorganic Perovskites on the Move
journal, February 2016

Structural and electronic properties of organo-halide lead perovskites: a combined IR-spectroscopy and ab initio molecular dynamics investigation
journal, January 2014

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

Effects of heavy alkali elements in Cu(In,Ga)Se ₂ solar cells with efficiencies up to 22.6%
journal, July 2016

Control of I – V Hysteresis in CH ₃ NH ₃ PbI ₃ Perovskite Solar Cell
journal, October 2015

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals
journal, May 2015

Anomalous Hysteresis in Perovskite Solar Cells
journal, April 2014

Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers
journal, April 2014

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

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

Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K
journal, January 2015

Lead Iodide Perovskite Sensitized All-Solid-State Submicron Thin Film Mesoscopic Solar Cell with Efficiency Exceeding 9%
journal, August 2012

Dynamic disorder in methylammoniumtrihalogenoplumbates (II) observed by millimeter‐wave spectroscopy
journal, December 1987

Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodide
journal, October 2015

Organometallic Halide Perovskites: Sharp Optical Absorption Edge and Its Relation to Photovoltaic Performance
journal, March 2014

Cation rotation in methylammonium lead halides
journal, November 1985

Nanoscale Charge Localization Induced by Random Orientations of Organic Molecules in Hybrid Perovskite CH ₃ NH ₃ PbI ₃
journal, December 2014

Interplay of spin–orbit coupling and lattice distortion in metal substituted 3D tri-chloride hybrid perovskites
journal, January 2015

Role of hydrogen-bonding and its interplay with octahedral tilting in CH ₃ NH ₃ PbI ₃
journal, January 2015

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

Long-Range Balanced Electron- and Hole-Transport Lengths in Organic-Inorganic CH₃NH₃PbI₃
journal, October 2013

Hybrid Perovskites for Photovoltaics: Charge-Carrier Recombination, Diffusion, and Radiative Efficiencies
journal, December 2015

Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3)PbI3 for solid-state sensitised solar cell applications
journal, January 2013

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

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

Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
journal, October 2012

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

Molecular disorder and translation/rotation coupling in the plastic crystal phase of hybrid perovskites
journal, January 2016

Structural and electronic properties of hybrid perovskites for high-efficiency thin-film photovoltaics from first-principles
journal, October 2013

Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications
journal, August 2013

Study on the stability of CH ₃ NH ₃ PbI ₃ films and the effect of post-modification by aluminum oxide in all-solid-state hybrid solar cells
journal, January 2014

Relativistic regular two‐component Hamiltonians
journal, September 1993

Efficient integration for all-electron electronic structure calculation using numeric basis functions
journal, December 2009

Spontaneous bidirectional ordering of CH3NH3+ in lead iodide perovskites at room temperature: The origins of the tetragonal phase
journal, April 2016

Role of Dispersive Interactions in Determining Structural Properties of Organic–Inorganic Halide Perovskites: Insights from First-Principles Calculations
journal, July 2014

Perovskites: The Emergence of a New Era for Low-Cost, High-Efficiency Solar Cells
journal, October 2013

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

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
journal, July 2015