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Title: Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites

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Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
EERE 0001647-1544; AC52-06NA25396
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Name: Physical Review Materials Journal Volume: 2 Journal Issue: 10; Journal ID: ISSN 2475-9953
American Physical Society
Country of Publication:
United States

Citation Formats

Leveillee, Joshua, Katan, Claudine, Zhou, Liujiang, Mohite, Aditya D., Even, Jacky, Tretiak, Sergei, Schleife, André, and Neukirch, Amanda J. Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites. United States: N. p., 2018. Web. doi:10.1103/PhysRevMaterials.2.105406.
Leveillee, Joshua, Katan, Claudine, Zhou, Liujiang, Mohite, Aditya D., Even, Jacky, Tretiak, Sergei, Schleife, André, & Neukirch, Amanda J. Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites. United States. doi:10.1103/PhysRevMaterials.2.105406.
Leveillee, Joshua, Katan, Claudine, Zhou, Liujiang, Mohite, Aditya D., Even, Jacky, Tretiak, Sergei, Schleife, André, and Neukirch, Amanda J. Mon . "Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites". United States. doi:10.1103/PhysRevMaterials.2.105406.
title = {Influence of π -conjugated cations and halogen substitution on the optoelectronic and excitonic properties of layered hybrid perovskites},
author = {Leveillee, Joshua and Katan, Claudine and Zhou, Liujiang and Mohite, Aditya D. and Even, Jacky and Tretiak, Sergei and Schleife, André and Neukirch, Amanda J.},
abstractNote = {},
doi = {10.1103/PhysRevMaterials.2.105406},
journal = {Physical Review Materials},
number = 10,
volume = 2,
place = {United States},
year = {2018},
month = {10}

Journal Article:
Free Publicly Available Full Text
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DOI: 10.1103/PhysRevMaterials.2.105406

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Works referenced in this record:

Exciton state in two-dimensional perovskite semiconductor (C10H21NH3)2PbI4
journal, March 1989

High spectral resolution of gamma-rays at room temperature by perovskite CsPbBr3 single crystals
journal, April 2018

Excitonic and Polaronic Properties of 2D Hybrid Organic–Inorganic Perovskites
journal, January 2017

A hole-conductor-free, fully printable mesoscopic perovskite solar cell with high stability
journal, July 2014

Detection of X-ray photons by solution-processed lead halide perovskites
journal, May 2015

  • Yakunin, Sergii; Sytnyk, Mykhailo; Kriegner, Dominik
  • Nature Photonics, Vol. 9, Issue 7
  • DOI: 10.1038/nphoton.2015.82

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

Excitons in self-organized semiconductor/insulator superlattices: PbI-based perovskite compounds
journal, May 1995

Solution and vapour deposited lead perovskite solar cells: Ecotoxicity from a life cycle assessment perspective
journal, June 2015

  • Espinosa, Nieves; Serrano-Luján, Lucía; Urbina, Antonio
  • Solar Energy Materials and Solar Cells, Vol. 137
  • DOI: 10.1016/j.solmat.2015.02.013

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

  • Umari, Paolo; Mosconi, Edoardo; De Angelis, Filippo
  • Scientific Reports, Vol. 4, Issue 1
  • DOI: 10.1038/srep04467

Environmentally responsible fabrication of efficient perovskite solar cells from recycled car batteries
journal, January 2014

  • Chen, Po-Yen; Qi, Jifa; Klug, Matthew T.
  • Energy Environ. Sci., Vol. 7, Issue 11
  • DOI: 10.1039/C4EE00965G

High-Performance Flexible Broadband Photodetector Based on Organolead Halide Perovskite
journal, September 2014

  • Hu, Xin; Zhang, Xiaodong; Liang, Lin
  • Advanced Functional Materials, Vol. 24, Issue 46
  • DOI: 10.1002/adfm.201402020

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

High-performance photovoltaic perovskite layers fabricated through intramolecular exchange
journal, May 2015

Exciton Green’s-function approach to optical absorption in a quantum well with an applied electric field
journal, January 1991

  • Chuang, Shun-Lien; Schmitt-Rink, Stefan; Miller, David A. B.
  • Physical Review B, Vol. 43, Issue 2
  • DOI: 10.1103/PhysRevB.43.1500

Efficient green light-emitting diodes based on quasi-two-dimensional composition and phase engineered perovskite with surface passivation
journal, February 2018

Structural origins of broadband emission from layered Pb–Br hybrid perovskites
journal, January 2017

  • Smith, Matthew D.; Jaffe, Adam; Dohner, Emma R.
  • Chemical Science, Vol. 8, Issue 6
  • DOI: 10.1039/C7SC01590A

Model dielectric function for semiconductors
journal, April 1993

Composite Nature of Layered Hybrid Perovskites: Assessment on Quantum and Dielectric Confinements and Band Alignment
journal, February 2018

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Sensitive X-ray detectors made of methylammonium lead tribromide perovskite single crystals
journal, March 2016

Benchmarking the Bethe–Salpeter Formalism on a Standard Organic Molecular Set
journal, June 2015

  • Jacquemin, Denis; Duchemin, Ivan; Blase, Xavier
  • Journal of Chemical Theory and Computation, Vol. 11, Issue 7
  • DOI: 10.1021/acs.jctc.5b00304

A Relativistic Equation for Bound-State Problems
journal, December 1951

Effects of Organic Moieties on Luminescence Properties of Organic–Inorganic Layered Perovskite-Type Compounds
journal, April 2014

  • Kawano, Naoki; Koshimizu, Masanori; Sun, Yan
  • The Journal of Physical Chemistry C, Vol. 118, Issue 17
  • DOI: 10.1021/jp4114305

Electroluminescence in conjugated polymers
journal, January 1999

  • Friend, R. H.; Gymer, R. W.; Holmes, A. B.
  • Nature, Vol. 397, Issue 6715
  • DOI: 10.1038/16393

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Polaron self-localization in white-light emitting hybrid perovskites
journal, January 2017

  • Cortecchia, Daniele; Yin, Jun; Bruno, Annalisa
  • Journal of Materials Chemistry C, Vol. 5, Issue 11
  • DOI: 10.1039/C7TC00366H

DFT and k · p modelling of the phase transitions of lead and tin halide perovskites for photovoltaic cells : DFT and
journal, October 2013

  • Even, Jacky; Pedesseau, Laurent; Jancu, Jean-Marc
  • physica status solidi (RRL) - Rapid Research Letters, Vol. 8, Issue 1
  • DOI: 10.1002/pssr.201308183

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

Self-Consistent Field Approach to the Many-Electron Problem
journal, August 1959

Toxicity of organometal halide perovskite solar cells
journal, February 2016

  • Babayigit, Aslihan; Ethirajan, Anitha; Muller, Marc
  • Nature Materials, Vol. 15, Issue 3
  • DOI: 10.1038/nmat4572

Scaling law for excitons in 2D perovskite quantum wells
journal, June 2018

Bulk Excitonic Effects in Surface Optical Spectra
journal, December 2001

Rapid radiative decay and enhanced optical nonlinearity of excitons in a quantum well
journal, July 1988

Two-Dimensional Perovskite Activation with an Organic Luminophore
journal, September 2015

  • Jemli, Khaoula; Audebert, Pierre; Galmiche, Laurent
  • ACS Applied Materials & Interfaces, Vol. 7, Issue 39
  • DOI: 10.1021/acsami.5b05279

Low-threshold amplified spontaneous emission and lasing from colloidal nanocrystals of caesium lead halide perovskites
journal, August 2015

  • Yakunin, Sergii; Protesescu, Loredana; Krieg, Franziska
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9056

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

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

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

  • Even, Jacky; Pedesseau, Laurent; Jancu, Jean-Marc
  • The Journal of Physical Chemistry Letters, Vol. 4, Issue 17
  • DOI: 10.1021/jz401532q

Structural diversity in hybrid organic–inorganic lead iodide materials
journal, December 2015

  • Weber, Oliver J.; Marshall, Kayleigh L.; Dyson, Lewis M.
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 71, Issue 6
  • DOI: 10.1107/S2052520615019885

Absorption Spectra of Pure Liquid Benzene in the Ultraviolet Region
journal, September 1972

  • Inagaki, Takashi
  • The Journal of Chemical Physics, Vol. 57, Issue 6
  • DOI: 10.1063/1.1678619

Determination of the exciton binding energy and effective masses for methylammonium and formamidinium lead tri-halide perovskite semiconductors
journal, January 2016

  • Galkowski, Krzysztof; Mitioglu, Anatolie; Miyata, Atsuhiko
  • Energy & Environmental Science, Vol. 9, Issue 3
  • DOI: 10.1039/C5EE03435C

Understanding Quantum Confinement of Charge Carriers in Layered 2D Hybrid Perovskites
journal, September 2014

  • Even, Jacky; Pedesseau, Laurent; Katan, Claudine
  • ChemPhysChem, Vol. 15, Issue 17
  • DOI: 10.1002/cphc.201402428

Tunable White-Light Emission in Single-Cation-Templated Three-Layered 2D Perovskites (CH 3 CH 2 NH 3 ) 4 Pb 3 Br 10– x Cl x
journal, August 2017

  • Mao, Lingling; Wu, Yilei; Stoumpos, Constantinos C.
  • Journal of the American Chemical Society, Vol. 139, Issue 34
  • DOI: 10.1021/jacs.7b06143

Pyrene as emitting chromophore in organic–inorganic lead halide-based layered perovskites with different halides
journal, July 1999

Electron-hole excitations and optical spectra from first principles
journal, August 2000

Ab initio modeling of 2D layered organohalide lead perovskites
journal, April 2016

  • Fraccarollo, Alberto; Cantatore, Valentina; Boschetto, Gabriele
  • The Journal of Chemical Physics, Vol. 144, Issue 16
  • DOI: 10.1063/1.4947305

Efficient O ( N 2 ) approach to solve the Bethe-Salpeter equation for excitonic bound states
journal, August 2008

The compound Sr 3 Ti 2 O 7 and its structure
journal, January 1958

Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors
journal, October 2016

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

Electron correlation in semiconductors and insulators: Band gaps and quasiparticle energies
journal, October 1986

Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
journal, June 2016

  • Bokdam, Menno; Sander, Tobias; Stroppa, Alessandro
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep28618

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

Ab initio theory of excitons and optical properties for spin-polarized systems: Application to antiferromagnetic MnO
journal, May 2008

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

Novel 〈110〉-Oriented Organic−Inorganic Perovskite Compound Stabilized by N -(3-Aminopropyl)imidazole with Improved Optical Properties
journal, July 2006

  • Li, Y. Y.; Lin, C. K.; Zheng, G. L.
  • Chemistry of Materials, Vol. 18, Issue 15
  • DOI: 10.1021/cm060714u

Optical properties of PbI-based perovskite structures
journal, April 1994

Efficient O ( N 2 ) method to solve the Bethe-Salpeter equation
journal, February 2003

High-efficiency two-dimensional Ruddlesden–Popper perovskite solar cells
journal, July 2016

  • Tsai, Hsinhan; Nie, Wanyi; Blancon, Jean-Christophe
  • Nature, Vol. 536, Issue 7616
  • DOI: 10.1038/nature18306

Solar cell efficiency tables (version 51)
journal, December 2017

  • Green, Martin A.; Hishikawa, Yoshihiro; Dunlop, Ewan D.
  • Progress in Photovoltaics: Research and Applications, Vol. 26, Issue 1
  • DOI: 10.1002/pip.2978

Light-activated photocurrent degradation and self-healing in perovskite solar cells
journal, May 2016

  • Nie, Wanyi; Blancon, Jean-Christophe; Neukirch, Amanda J.
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms11574

Polaron Stabilization by Cooperative Lattice Distortion and Cation Rotations in Hybrid Perovskite Materials
journal, May 2016

Polymorphism of Crystalline Molecular Donors for Solution-Processed Organic Photovoltaics
journal, July 2014

  • van der Poll, Thomas S.; Zhugayevych, Andriy; Chertkov, Eli
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 15
  • DOI: 10.1021/jz5012675

Photophysics of phenylenevinylene polymers
journal, June 1996

Photodetectors Based on Two-Dimensional Layer-Structured Hybrid Lead Iodide Perovskite Semiconductors
journal, September 2016

  • Zhou, Jiachen; Chu, Yingli; Huang, Jia
  • ACS Applied Materials & Interfaces, Vol. 8, Issue 39
  • DOI: 10.1021/acsami.6b09489

Extremely efficient internal exciton dissociation through edge states in layered 2D perovskites
journal, March 2017

Bis(1-phenylethylammonium) tetraiodoplumbate(II)
journal, October 2002

  • Billing, David G.
  • Acta Crystallographica Section E Structure Reports Online, Vol. 58, Issue 11
  • DOI: 10.1107/S1600536802019025

Charge separation and transport in conjugated-polymer/semiconductor-nanocrystal composites studied by photoluminescence quenching and photoconductivity
journal, December 1996

Evolution of Chemical Composition, Morphology, and Photovoltaic Efficiency of CH 3 NH 3 PbI 3 Perovskite under Ambient Conditions
journal, December 2015

Rashba and Dresselhaus Couplings in Halide Perovskites: Accomplishments and Opportunities for Spintronics and Spin–Orbitronics
journal, July 2017

Poly[bis(phenethylammonium) [dibromidoplumbate(II)]-di-μ-bromido]]
journal, October 2009

  • Shibuya, Kengo; Koshimizu, Masanori; Nishikido, Fumihiko
  • Acta Crystallographica Section E Structure Reports Online, Vol. 65, Issue 11
  • DOI: 10.1107/S160053680903712X

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

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

Three- and low-dimensional inorganic semiconductors
journal, January 1997

Water photolysis at 12.3% efficiency via perovskite photovoltaics and Earth-abundant catalysts
journal, September 2014

Analysis of Multivalley and Multibandgap Absorption and Enhancement of Free Carriers Related to Exciton Screening in Hybrid Perovskites
journal, May 2014

  • Even, Jacky; Pedesseau, Laurent; Katan, Claudine
  • The Journal of Physical Chemistry C, Vol. 118, Issue 22
  • DOI: 10.1021/jp503337a

Quantum confinement effect and exciton binding energy of layered perovskite nanoplatelets
journal, February 2018

  • Wang, Qiang; Liu, Xiao-Dan; Qiu, Yun-Hang
  • AIP Advances, Vol. 8, Issue 2
  • DOI: 10.1063/1.5020836

Linear optical properties in the projector-augmented wave methodology
journal, January 2006

Methylammonium Lead Bromide Perovskite-Based Solar Cells by Vapor-Assisted Deposition
journal, February 2015

  • Sheng, Rui; Ho-Baillie, Anita; Huang, Shujuan
  • The Journal of Physical Chemistry C, Vol. 119, Issue 7
  • DOI: 10.1021/jp512936z

Accurate and simple analytic representation of the electron-gas correlation energy
journal, June 1992

Excitonic Solar Cells
journal, May 2003

  • Gregg, Brian A.
  • The Journal of Physical Chemistry B, Vol. 107, Issue 20
  • DOI: 10.1021/jp022507x

A Layered Solution Crystal Growth Technique and the Crystal Structure of (C6H5C2H4NH3)2PbCl4
journal, July 1999

White-Light Emission from Layered Halide Perovskites
journal, February 2018

Keeping Track of the Electrons
journal, January 2018

Electronic properties of three- and low-dimensional semiconducting materials with Pb halide and Sn halide units
journal, February 1996

  • Koutselas, I. B.; Ducasse, L.; Papavassiliou, G. C.
  • Journal of Physics: Condensed Matter, Vol. 8, Issue 9
  • DOI: 10.1088/0953-8984/8/9/012

Ab initio calculation of the electronic and optical properties of solid pentacene
journal, March 2003

Optical properties due to electronic transitions in two-dimensional semiconductors ( C n H 2 n + 1 NH 3 ) 2 PbI 4
journal, December 1990

Rain on Methylammonium Lead Iodide Based Perovskites: Possible Environmental Effects of Perovskite Solar Cells
journal, April 2015

  • Hailegnaw, Bekele; Kirmayer, Saar; Edri, Eran
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 9
  • DOI: 10.1021/acs.jpclett.5b00504

Highly Reproducible Sn-Based Hybrid Perovskite Solar Cells with 9% Efficiency
journal, September 2017

  • Shao, Shuyan; Liu, Jian; Portale, Giuseppe
  • Advanced Energy Materials, Vol. 8, Issue 4
  • DOI: 10.1002/aenm.201702019

Perovskite photovoltaics: life-cycle assessment of energy and environmental impacts
journal, January 2015

  • Gong, Jian; Darling, Seth B.; You, Fengqi
  • Energy & Environmental Science, Vol. 8, Issue 7
  • DOI: 10.1039/C5EE00615E

Decreasing the electronic confinement in layered perovskites through intercalation
journal, January 2017

  • Smith, Matthew D.; Pedesseau, Laurent; Kepenekian, Mikaël
  • Chemical Science, Vol. 8, Issue 3
  • DOI: 10.1039/C6SC02848A

Hybrid Organic-Inorganic Perovskites (HOIPs): Opportunities and Challenges
journal, July 2015

  • Berry, Joseph; Buonassisi, Tonio; Egger, David A.
  • Advanced Materials, Vol. 27, Issue 35
  • DOI: 10.1002/adma.201502294