How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites

Mayers, Matthew Z.; Tan, Liang Z.; Egger, David A.; Rappe, Andrew M.; Reichman, David R.

doi:10.1021/acs.nanolett.8b04276

Title: How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites

Abstract

Here we develop a microscopic approach aimed at the description of a suite of physical effects related to carrier transport in, and the optical properties of, halide perovskites. Our theory is based on the description of the nuclear dynamics to all orders and goes beyond the common assumption of linear electron-phonon coupling in describing the carrier dynamics and band gap characteristics. When combined with first-principles calculations and applied to the prototypical MAPbI₃ system, our theory explains seemingly disparate experimental findings associated with both the charge-carrier mobility and optical absorption properties, including their temperature dependencies. Furthermore, our findings demonstrate that orbital-overlap fluctuations in the lead-halide structure plays a significant role in determining the optoelectronic features of halide perovskites.

Authors:

Mayers, Matthew Z. ^[1];

^[2];

^[3];

^[2]; Reichman, David R. ^[1]

Columbia Univ., New York, NY (United States)
Univ. of Pennsylvania, Philadelphia, PA (United States)
Univ. of Regensburg, Regensburg (Germany)

Publication Date:: Fri Nov 02 00:00:00 EDT 2018

Research Org.:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1563984

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Nano Letters

Additional Journal Information:: Journal Volume: 18; Journal Issue: 12; Journal ID: ISSN 1530-6984

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats


                    Mayers, Matthew Z., Tan, Liang Z., Egger, David A., Rappe, Andrew M., and Reichman, David R. How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites.  United States: N. p., 2018. 
Web.  doi:10.1021/acs.nanolett.8b04276.

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                    Mayers, Matthew Z., Tan, Liang Z., Egger, David A., Rappe, Andrew M., & Reichman, David R. How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites.  United States.  https://doi.org/10.1021/acs.nanolett.8b04276

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                    Mayers, Matthew Z., Tan, Liang Z., Egger, David A., Rappe, Andrew M., and Reichman, David R. Fri .  
"How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites".  United States.  https://doi.org/10.1021/acs.nanolett.8b04276.  https://www.osti.gov/servlets/purl/1563984.

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@article{osti_1563984,

  title        = {How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites},

  author       = {Mayers, Matthew Z. and Tan, Liang Z. and Egger, David A. and Rappe, Andrew M. and Reichman, David R.},

  abstractNote = {Here we develop a microscopic approach aimed at the description of a suite of physical effects related to carrier transport in, and the optical properties of, halide perovskites. Our theory is based on the description of the nuclear dynamics to all orders and goes beyond the common assumption of linear electron-phonon coupling in describing the carrier dynamics and band gap characteristics. When combined with first-principles calculations and applied to the prototypical MAPbI3 system, our theory explains seemingly disparate experimental findings associated with both the charge-carrier mobility and optical absorption properties, including their temperature dependencies. Furthermore, our findings demonstrate that orbital-overlap fluctuations in the lead-halide structure plays a significant role in determining the optoelectronic features of halide perovskites.},

  doi          = {10.1021/acs.nanolett.8b04276},

  journal      = {Nano Letters},

  number       = 12,

  volume       = 18,

  place        = {United States},

  year         = {Fri Nov 02 00:00:00 EDT 2018},

  month        = {Fri Nov 02 00:00:00 EDT 2018}

}

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Works referenced in this record:

Bright light-emitting diodes based on organometal halide perovskite
journal, August 2014

Tan, Zhi-Kuang; Moghaddam, Reza Saberi; Lai, May Ling
Nature Nanotechnology, Vol. 9, Issue 9
DOI: 10.1038/nnano.2014.149

High Photoluminescence Efficiency and Optically Pumped Lasing in Solution-Processed Mixed Halide Perovskite Semiconductors
journal, March 2014

Deschler, Felix; Price, Michael; Pathak, Sandeep
The Journal of Physical Chemistry Letters, Vol. 5, Issue 8
DOI: 10.1021/jz5005285

Metal-halide perovskites for photovoltaic and light-emitting devices
journal, May 2015

Stranks, Samuel D.; Snaith, Henry J.
Nature Nanotechnology, Vol. 10, Issue 5
DOI: 10.1038/nnano.2015.90

Perovskite photonic sources
journal, April 2016

Sutherland, Brandon R.; Sargent, Edward H.
Nature Photonics, Vol. 10, Issue 5
DOI: 10.1038/nphoton.2016.62

Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties
journal, January 2016

Brenner, Thomas M.; Egger, David A.; Kronik, Leeor
Nature Reviews Materials, Vol. 1, Issue 1
DOI: 10.1038/natrevmats.2015.7

Promises and challenges of perovskite solar cells
journal, November 2017

Correa-Baena, Juan-Pablo; Saliba, Michael; Buonassisi, Tonio
Science, Vol. 358, Issue 6364
DOI: 10.1126/science.aam6323

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

Lee, M. M.; Teuscher, J.; Miyasaka, T.
Science, Vol. 338, Issue 6107, p. 643-647
DOI: 10.1126/science.1228604

Sequential deposition as a route to high-performance perovskite-sensitized solar cells
journal, July 2013

Burschka, Julian; Pellet, Norman; Moon, Soo-Jin
Nature, Vol. 499, Issue 7458, p. 316-319
DOI: 10.1038/nature12340

Efficient planar heterojunction perovskite solar cells by vapour deposition
journal, September 2013

Liu, Mingzhen; Johnston, Michael B.; Snaith, Henry J.
Nature, Vol. 501, Issue 7467, p. 395-398
DOI: 10.1038/nature12509

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

De Wolf, Stefaan; Holovsky, Jakub; Moon, Soo-Jin
The Journal of Physical Chemistry Letters, Vol. 5, Issue 6
DOI: 10.1021/jz500279b

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

Beecher, Alexander N.; Semonin, Octavi E.; Skelton, Jonathan M.
ACS Energy Letters, Vol. 1, Issue 4
DOI: 10.1021/acsenergylett.6b00381

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

Yaffe, Omer; Guo, Yinsheng; Tan, Liang Z.
Physical Review Letters, Vol. 118, Issue 13
DOI: 10.1103/PhysRevLett.118.136001

Many-Particle Physics
book, January 2000

Mahan, Gerald D.
Physics of Solids and Liquids (PSLI)
DOI: 10.1007/978-1-4757-5714-9

Electron-phonon interactions from first principles
journal, February 2017

Giustino, Feliciano
Reviews of Modern Physics, Vol. 89, Issue 1
DOI: 10.1103/RevModPhys.89.015003

Perovskites for Solar Thermoelectric Applications: A First Principle Study of CH ₃ NH ₃ AI ₃ (A = Pb and Sn)
journal, August 2014

He, Yuping; Galli, Giulia
Chemistry of Materials, Vol. 26, Issue 18
DOI: 10.1021/cm5026766

Optical phonons in methylammonium lead halide perovskites and implications for charge transport
journal, January 2016

Sendner, Michael; Nayak, Pabitra K.; Egger, David A.
Materials Horizons, Vol. 3, Issue 6
DOI: 10.1039/C6MH00275G

Calculating polaron mobility in halide perovskites
journal, November 2017

Frost, Jarvist Moore
Physical Review B, Vol. 96, Issue 19
DOI: 10.1103/PhysRevB.96.195202

Low electron-polar optical phonon scattering as a fundamental aspect of carrier mobility in methylammonium lead halide CH ₃ NH ₃ PbI ₃ perovskites
journal, January 2016

Filippetti, A.; Mattoni, A.; Caddeo, C.
Physical Chemistry Chemical Physics, Vol. 18, Issue 22
DOI: 10.1039/C6CP01402J

Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite ${CH}_{3} {NH}_{3} {PbI}_{3}$ from Multiphonon Fröhlich Coupling
journal, August 2018

Schlipf, Martin; Poncé, Samuel; Giustino, Feliciano
Physical Review Letters, Vol. 121, Issue 8
DOI: 10.1103/PhysRevLett.121.086402

Theory of the temperature dependence of electronic band structures
journal, June 1976

Allen, P. B.; Heine, V.
Journal of Physics C: Solid State Physics, Vol. 9, Issue 12
DOI: 10.1088/0022-3719/9/12/013

Temperature-Dependent Charge-Carrier Dynamics in CH ₃ NH ₃ PbI ₃ Perovskite Thin Films
journal, September 2015

Milot, Rebecca L.; Eperon, Giles E.; Snaith, Henry J.
Advanced Functional Materials, Vol. 25, Issue 39
DOI: 10.1002/adfm.201502340

Temperature dependent energy levels of methylammonium lead iodide perovskite
journal, June 2015

Foley, Benjamin J.; Marlowe, Daniel L.; Sun, Keye
Applied Physics Letters, Vol. 106, Issue 24
DOI: 10.1063/1.4922804

Temperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles
journal, November 2016

Saidi, Wissam A.; Poncé, Samuel; Monserrat, Bartomeu
The Journal of Physical Chemistry Letters, Vol. 7, Issue 24
DOI: 10.1021/acs.jpclett.6b02560

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

Zheng, Fan; Tan, Liang Z.; Liu, Shi
Nano Letters, Vol. 15, Issue 12
DOI: 10.1021/acs.nanolett.5b01854

Symmetry-Based Tight Binding Modeling of Halide Perovskite Semiconductors
journal, September 2016

Boyer-Richard, Soline; Katan, Claudine; Traoré, Boubacar
The Journal of Physical Chemistry Letters, Vol. 7, Issue 19
DOI: 10.1021/acs.jpclett.6b01749

Methylammonium Rotational Dynamics in Lead Halide Perovskite by Classical Molecular Dynamics: The Role of Temperature
journal, July 2015

Mattoni, A.; Filippetti, A.; Saba, M. I.
The Journal of Physical Chemistry C, Vol. 119, Issue 30
DOI: 10.1021/acs.jpcc.5b04283

Temperature Evolution of Methylammonium Trihalide Vibrations at the Atomic Scale
journal, January 2016

Mattoni, A.; Filippetti, A.; Saba, M. I.
The Journal of Physical Chemistry Letters, Vol. 7, Issue 3
DOI: 10.1021/acs.jpclett.5b02546

Effect of disorder on transport properties in a tight-binding model for lead halide perovskites
journal, August 2017

Ashhab, S.; Voznyy, O.; Hoogland, S.
Scientific Reports, Vol. 7, Issue 1
DOI: 10.1038/s41598-017-09442-4

Charge-Transport Regime of Crystalline Organic Semiconductors: Diffusion Limited by Thermal Off-Diagonal Electronic Disorder
journal, March 2006

Troisi, Alessandro; Orlandi, Giorgio
Physical Review Letters, Vol. 96, Issue 8
DOI: 10.1103/PhysRevLett.96.086601

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials
journal, January 2016

Fratini, Simone; Mayou, Didier; Ciuchi, Sergio
Advanced Functional Materials, Vol. 26, Issue 14
DOI: 10.1002/adfm.201502386

Mixed quantum-classical simulations of charge transport in organic materials: Numerical benchmark of the Su-Schrieffer-Heeger model
journal, June 2011

Wang, Linjun; Beljonne, David; Chen, Liping
The Journal of Chemical Physics, Vol. 134, Issue 24
DOI: 10.1063/1.3604561

Thermally Activated Exciton Dissociation and Recombination Control the Carrier Dynamics in Organometal Halide Perovskite
journal, June 2014

Savenije, Tom J.; Ponseca, Carlito S.; Kunneman, Lucas
The Journal of Physical Chemistry Letters, Vol. 5, Issue 13
DOI: 10.1021/jz500858a

Phonon–Electron Scattering Limits Free Charge Mobility in Methylammonium Lead Iodide Perovskites
journal, December 2015

Karakus, Melike; Jensen, Søren A.; D’Angelo, Francesco
The Journal of Physical Chemistry Letters, Vol. 6, Issue 24
DOI: 10.1021/acs.jpclett.5b02485

Assessing Temperature Dependence of Drift Mobility in Methylammonium Lead Iodide Perovskite Single Crystals
journal, February 2018

Shrestha, Shreetu; Matt, Gebhard J.; Osvet, Andres
The Journal of Physical Chemistry C, Vol. 122, Issue 11
DOI: 10.1021/acs.jpcc.8b00341

Charge-Carrier Mobilities in Metal Halide Perovskites: Fundamental Mechanisms and Limits
journal, June 2017

Herz, Laura M.
ACS Energy Letters, Vol. 2, Issue 7
DOI: 10.1021/acsenergylett.7b00276

Understanding charge transport in lead iodide perovskite thin-film field-effect transistors
journal, January 2017

Senanayak, Satyaprasad P.; Yang, Bingyan; Thomas, Tudor H.
Science Advances, Vol. 3, Issue 1
DOI: 10.1126/sciadv.1601935

Direct measurement of the exciton binding energy and effective masses for charge carriers in organic–inorganic tri-halide perovskites
journal, June 2015

Miyata, Atsuhiko; Mitioglu, Anatolie; Plochocka, Paulina
Nature Physics, Vol. 11, Issue 7
DOI: 10.1038/nphys3357

Urbach's rule derived from thermal fluctuations in the band-gap energy
journal, September 1978

Skettrup, T.
Physical Review B, Vol. 18, Issue 6
DOI: 10.1103/PhysRevB.18.2622

Anomalous Urbach tail in GaAs
journal, January 1995

Greeff, C. W.; Glyde, H. R.
Physical Review B, Vol. 51, Issue 3
DOI: 10.1103/PhysRevB.51.1778

Optical absorption in amorphous semiconductors
journal, September 1995

O’Leary, Stephen K.; Zukotynski, Stefan; Perz, John M.
Physical Review B, Vol. 52, Issue 11
DOI: 10.1103/PhysRevB.52.7795

Determination of the complex refractive index and optical bandgap of CH ₃ NH ₃ PbI ₃ thin films
journal, May 2017

Guerra, J. A.; Tejada, A.; Korte, L.
Journal of Applied Physics, Vol. 121, Issue 17
DOI: 10.1063/1.4982894

JURECA: General-purpose supercomputer at Jülich Supercomputing Centre
journal, January 2016

Krause, Dorian; Thörnig, Philipp
Journal of large-scale research facilities JLSRF, Vol. 2
DOI: 10.17815/jlsrf-2-121

Works referencing / citing this record:

Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites
journal, March 2019

Guo, Yinsheng; Yaffe, Omer; Hull, Trevor D.
Nature Communications, Vol. 10, Issue 1
DOI: 10.1038/s41467-019-09057-5

High open-circuit voltages in lead-halide perovskite solar cells: experiment, theory and open questions
journal, July 2019

Kirchartz, Thomas
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 377, Issue 2152
DOI: 10.1098/rsta.2018.0286

Dynamic shortening of disorder potentials in anharmonic halide perovskites
journal, July 2019

Gehrmann, Christian; Egger, David A.
Nature Communications, Vol. 10, Issue 1
DOI: 10.1038/s41467-019-11087-y

Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites
journal, March 2019

Guo, Yinsheng; Yaffe, Omer; Hull, Trevor D.
Nature Communications, Vol. 10, Issue 1
DOI: 10.1038/s41467-019-09057-5

Dynamic shortening of disorder potentials in anharmonic halide perovskites
journal, July 2019

Gehrmann, Christian; Egger, David A.
Nature Communications, Vol. 10, Issue 1
DOI: 10.1038/s41467-019-11087-y

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Title: How Lattice and Charge Fluctuations Control Carrier Dynamics in Halide Perovskites

Abstract

Citation Formats

Bright light-emitting diodes based on organometal halide perovskite journal, August 2014

High Photoluminescence Efficiency and Optically Pumped Lasing in Solution-Processed Mixed Halide Perovskite Semiconductors journal, March 2014

Metal-halide perovskites for photovoltaic and light-emitting devices journal, May 2015

Perovskite photonic sources journal, April 2016

Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties journal, January 2016

Promises and challenges of perovskite solar cells journal, November 2017

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

Sequential deposition as a route to high-performance perovskite-sensitized solar cells journal, July 2013

Efficient planar heterojunction perovskite solar cells by vapour deposition journal, September 2013

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

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

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

Many-Particle Physics book, January 2000

Electron-phonon interactions from first principles journal, February 2017

Perovskites for Solar Thermoelectric Applications: A First Principle Study of CH 3 NH 3 AI 3 (A = Pb and Sn) journal, August 2014

Optical phonons in methylammonium lead halide perovskites and implications for charge transport journal, January 2016

Calculating polaron mobility in halide perovskites journal, November 2017

Low electron-polar optical phonon scattering as a fundamental aspect of carrier mobility in methylammonium lead halide CH 3 NH 3 PbI 3 perovskites journal, January 2016

Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite CH 3 NH 3 PbI 3 from Multiphonon Fröhlich Coupling journal, August 2018

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Symmetry-Based Tight Binding Modeling of Halide Perovskite Semiconductors journal, September 2016

Methylammonium Rotational Dynamics in Lead Halide Perovskite by Classical Molecular Dynamics: The Role of Temperature journal, July 2015

Temperature Evolution of Methylammonium Trihalide Vibrations at the Atomic Scale journal, January 2016

Effect of disorder on transport properties in a tight-binding model for lead halide perovskites journal, August 2017

Charge-Transport Regime of Crystalline Organic Semiconductors: Diffusion Limited by Thermal Off-Diagonal Electronic Disorder journal, March 2006

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials journal, January 2016

Mixed quantum-classical simulations of charge transport in organic materials: Numerical benchmark of the Su-Schrieffer-Heeger model journal, June 2011

Thermally Activated Exciton Dissociation and Recombination Control the Carrier Dynamics in Organometal Halide Perovskite journal, June 2014

Phonon–Electron Scattering Limits Free Charge Mobility in Methylammonium Lead Iodide Perovskites journal, December 2015

Assessing Temperature Dependence of Drift Mobility in Methylammonium Lead Iodide Perovskite Single Crystals journal, February 2018

Charge-Carrier Mobilities in Metal Halide Perovskites: Fundamental Mechanisms and Limits journal, June 2017

Understanding charge transport in lead iodide perovskite thin-film field-effect transistors journal, January 2017

Direct measurement of the exciton binding energy and effective masses for charge carriers in organic–inorganic tri-halide perovskites journal, June 2015

Urbach's rule derived from thermal fluctuations in the band-gap energy journal, September 1978

Anomalous Urbach tail in GaAs journal, January 1995

Optical absorption in amorphous semiconductors journal, September 1995

Determination of the complex refractive index and optical bandgap of CH 3 NH 3 PbI 3 thin films journal, May 2017

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Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites journal, March 2019

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Dynamic shortening of disorder potentials in anharmonic halide perovskites journal, July 2019

Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites journal, March 2019

Dynamic shortening of disorder potentials in anharmonic halide perovskites journal, July 2019

Bright light-emitting diodes based on organometal halide perovskite
journal, August 2014

High Photoluminescence Efficiency and Optically Pumped Lasing in Solution-Processed Mixed Halide Perovskite Semiconductors
journal, March 2014

Metal-halide perovskites for photovoltaic and light-emitting devices
journal, May 2015

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Hybrid organic—inorganic perovskites: low-cost semiconductors with intriguing charge-transport properties
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Promises and challenges of perovskite solar cells
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Efficient Hybrid Solar Cells Based on Meso-Superstructured Organometal Halide Perovskites
journal, October 2012

Sequential deposition as a route to high-performance perovskite-sensitized solar cells
journal, July 2013

Efficient planar heterojunction perovskite solar cells by vapour deposition
journal, September 2013

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

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

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

Many-Particle Physics
book, January 2000

Electron-phonon interactions from first principles
journal, February 2017

Perovskites for Solar Thermoelectric Applications: A First Principle Study of CH ₃ NH ₃ AI ₃ (A = Pb and Sn)
journal, August 2014

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journal, January 2016

Calculating polaron mobility in halide perovskites
journal, November 2017

Low electron-polar optical phonon scattering as a fundamental aspect of carrier mobility in methylammonium lead halide CH ₃ NH ₃ PbI ₃ perovskites
journal, January 2016

Carrier Lifetimes and Polaronic Mass Enhancement in the Hybrid Halide Perovskite ${CH}_{3} {NH}_{3} {PbI}_{3}$ from Multiphonon Fröhlich Coupling
journal, August 2018

Theory of the temperature dependence of electronic band structures
journal, June 1976

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journal, September 2015

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journal, June 2015

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journal, November 2016

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

Symmetry-Based Tight Binding Modeling of Halide Perovskite Semiconductors
journal, September 2016

Methylammonium Rotational Dynamics in Lead Halide Perovskite by Classical Molecular Dynamics: The Role of Temperature
journal, July 2015

Temperature Evolution of Methylammonium Trihalide Vibrations at the Atomic Scale
journal, January 2016

Effect of disorder on transport properties in a tight-binding model for lead halide perovskites
journal, August 2017

Charge-Transport Regime of Crystalline Organic Semiconductors: Diffusion Limited by Thermal Off-Diagonal Electronic Disorder
journal, March 2006

The Transient Localization Scenario for Charge Transport in Crystalline Organic Materials
journal, January 2016

Mixed quantum-classical simulations of charge transport in organic materials: Numerical benchmark of the Su-Schrieffer-Heeger model
journal, June 2011

Thermally Activated Exciton Dissociation and Recombination Control the Carrier Dynamics in Organometal Halide Perovskite
journal, June 2014

Phonon–Electron Scattering Limits Free Charge Mobility in Methylammonium Lead Iodide Perovskites
journal, December 2015

Assessing Temperature Dependence of Drift Mobility in Methylammonium Lead Iodide Perovskite Single Crystals
journal, February 2018

Charge-Carrier Mobilities in Metal Halide Perovskites: Fundamental Mechanisms and Limits
journal, June 2017

Understanding charge transport in lead iodide perovskite thin-film field-effect transistors
journal, January 2017

Direct measurement of the exciton binding energy and effective masses for charge carriers in organic–inorganic tri-halide perovskites
journal, June 2015

Urbach's rule derived from thermal fluctuations in the band-gap energy
journal, September 1978

Anomalous Urbach tail in GaAs
journal, January 1995

Optical absorption in amorphous semiconductors
journal, September 1995

Determination of the complex refractive index and optical bandgap of CH ₃ NH ₃ PbI ₃ thin films
journal, May 2017

JURECA: General-purpose supercomputer at Jülich Supercomputing Centre
journal, January 2016

Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites
journal, March 2019

High open-circuit voltages in lead-halide perovskite solar cells: experiment, theory and open questions
journal, July 2019

Dynamic shortening of disorder potentials in anharmonic halide perovskites
journal, July 2019

Dynamic emission Stokes shift and liquid-like dielectric solvation of band edge carriers in lead-halide perovskites
journal, March 2019

Dynamic shortening of disorder potentials in anharmonic halide perovskites
journal, July 2019