Photoinduced Single- and Multiple-Electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots
Abstract
Methylammonium lead iodide perovskite (MAPbI3) is a promising material for photovoltaic devices. A modification of MAPbI3 into confined nanostructures is expected to further increase efficiency of solar energy conversion. Photoexcited dynamic processes in a MAPbI3 quantum dot (QD) have been modeled by many-body perturbation theory and nonadiabatic dynamics. A photoexcitation is followed by either exciton cooling (EC), its radiative (RR) or nonradiative recombination (NRR), or multiexciton generation (MEG) processes. Computed times of these processes fall in the order of MEG < EC < RR < NRR, where MEG is on the order of a few femtoseconds, EC is in the picosecond range, while RR and NRR are on the order of nanoseconds. Computed time scales indicate which electronic transition pathways can contribute to increase in charge collection efficiency. Simulated mechanisms of relaxation and their rates show that quantum confinement promotes MEG in MAPbI3 QDs.
- Authors:
-
[4]
- Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United States
- Department of Physics, North Dakota State University, Fargo, North Dakota 58102, United States
- L.N. Gumilyov Eurasian National University, Astana 010008, Kazakhstan, National University of Science and Technology “MISIS”, Moscow, 119049 Russian Federation
- Department of Chemistry, University of South Dakota, Vermillion, South Dakota 57069, United States, Department of Chemistry and Biochemistry, North Dakota State University, Fargo, North Dakota 58102, United States
- Publication Date:
- Research Org.:
- Univ. of California, Oakland, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1366550
- Alternate Identifier(s):
- OSTI ID: 1372297
- Grant/Contract Number:
- AC02-05CH11231; CHE-1413614; CHE-1460872
- Resource Type:
- Published Article
- Journal Name:
- Journal of Physical Chemistry Letters
- Additional Journal Information:
- Journal Name: Journal of Physical Chemistry Letters Journal Volume: 8 Journal Issue: 13; Journal ID: ISSN 1948-7185
- Publisher:
- American Chemical Society
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Vogel, Dayton J., Kryjevski, Andrei, Inerbaev, Talgat, and Kilin, Dmitri S. Photoinduced Single- and Multiple-Electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots. United States: N. p., 2017.
Web. doi:10.1021/acs.jpclett.6b03048.
Vogel, Dayton J., Kryjevski, Andrei, Inerbaev, Talgat, & Kilin, Dmitri S. Photoinduced Single- and Multiple-Electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots. United States. https://doi.org/10.1021/acs.jpclett.6b03048
Vogel, Dayton J., Kryjevski, Andrei, Inerbaev, Talgat, and Kilin, Dmitri S. Wed .
"Photoinduced Single- and Multiple-Electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots". United States. https://doi.org/10.1021/acs.jpclett.6b03048.
@article{osti_1366550,
title = {Photoinduced Single- and Multiple-Electron Dynamics Processes Enhanced by Quantum Confinement in Lead Halide Perovskite Quantum Dots},
author = {Vogel, Dayton J. and Kryjevski, Andrei and Inerbaev, Talgat and Kilin, Dmitri S.},
abstractNote = {Methylammonium lead iodide perovskite (MAPbI3) is a promising material for photovoltaic devices. A modification of MAPbI3 into confined nanostructures is expected to further increase efficiency of solar energy conversion. Photoexcited dynamic processes in a MAPbI3 quantum dot (QD) have been modeled by many-body perturbation theory and nonadiabatic dynamics. A photoexcitation is followed by either exciton cooling (EC), its radiative (RR) or nonradiative recombination (NRR), or multiexciton generation (MEG) processes. Computed times of these processes fall in the order of MEG < EC < RR < NRR, where MEG is on the order of a few femtoseconds, EC is in the picosecond range, while RR and NRR are on the order of nanoseconds. Computed time scales indicate which electronic transition pathways can contribute to increase in charge collection efficiency. Simulated mechanisms of relaxation and their rates show that quantum confinement promotes MEG in MAPbI3 QDs.},
doi = {10.1021/acs.jpclett.6b03048},
journal = {Journal of Physical Chemistry Letters},
number = 13,
volume = 8,
place = {United States},
year = {Wed Mar 22 00:00:00 EDT 2017},
month = {Wed Mar 22 00:00:00 EDT 2017}
}
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https://doi.org/10.1021/acs.jpclett.6b03048
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Works referenced in this record:
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
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
Influence of the orientation of methylammonium lead iodide perovskite crystals on solar cell performance
journal, August 2014
- Docampo, Pablo; Hanusch, Fabian C.; Giesbrecht, Nadja
- APL Materials, Vol. 2, Issue 8
The Renaissance of Halide Perovskites and Their Evolution as Emerging Semiconductors
journal, September 2015
- Stoumpos, Constantinos C.; Kanatzidis, Mercouri G.
- Accounts of Chemical Research, Vol. 48, Issue 10
Projector augmented-wave method
journal, December 1994
- Blöchl, P. E.
- Physical Review B, Vol. 50, Issue 24, p. 17953-17979
CH 3 NH 3 Sn x Pb (1– x ) I 3 Perovskite Solar Cells Covering up to 1060 nm
journal, March 2014
- Ogomi, Yuhei; Morita, Atsushi; Tsukamoto, Syota
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 6
High-efficiency robust perovskite solar cells on ultrathin flexible substrates
journal, January 2016
- Li, Yaowen; Meng, Lei; Yang, Yang
- Nature Communications, Vol. 7, Issue 1
Peak External Photocurrent Quantum Efficiency Exceeding 100% via MEG in a Quantum Dot Solar Cell
journal, December 2011
- Semonin, O. E.; Luther, J. M.; Choi, S.
- Science, Vol. 334, Issue 6062
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Multiple Exciton Generation in Colloidal Nanocrystals
journal, December 2013
- Smith, Charles; Binks, David
- Nanomaterials, Vol. 4, Issue 1
Photophysics of Hybrid Lead Halide Perovskites: The Role of Microstructure
journal, February 2016
- Srimath Kandada, Ajay Ram; Petrozza, Annamaria
- Accounts of Chemical Research, Vol. 49, Issue 3
Charge Transfer, Luminescence, and Phonon Bottleneck in TiO 2 Nanowires Computed by Eigenvectors of Liouville Superoperator
journal, August 2014
- Huang, Shuping; Kilin, Dmitri S.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 9
Electronic excitations: density-functional versus many-body Green’s-function approaches
journal, June 2002
- Onida, Giovanni; Reining, Lucia; Rubio, Angel
- Reviews of Modern Physics, Vol. 74, Issue 2
Ab initiomolecular dynamics for liquid metals
journal, January 1993
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 47, Issue 1, p. 558-561
Materials interface engineering for solution-processed photovoltaics
journal, August 2012
- Graetzel, Michael; Janssen, René A. J.; Mitzi, David B.
- Nature, Vol. 488, Issue 7411
On the Theory of Relaxation Processes
journal, January 1957
- Redfield, A. G.
- IBM Journal of Research and Development, Vol. 1, Issue 1
The energy gap law for radiationless transitions in large molecules
journal, February 1970
- Englman, Robert; Jortner, Joshua
- Molecular Physics, Vol. 18, Issue 2
Interplay of Orientational Order and Electronic Structure in Methylammonium Lead Iodide: Implications for Solar Cell Operation
journal, November 2014
- Quarti, Claudio; Mosconi, Edoardo; De Angelis, Filippo
- Chemistry of Materials, Vol. 26, Issue 22
Organic-inorganic and all-inorganic lead halide nanoparticles [Invited]
journal, December 2015
- Gonzalez-Carrero, Soranyel; Galian, Raquel E.; Pérez-Prieto, Julia
- Optics Express, Vol. 24, Issue 2
Polaron Stabilization by Cooperative Lattice Distortion and Cation Rotations in Hybrid Perovskite Materials
journal, May 2016
- Neukirch, Amanda J.; Nie, Wanyi; Blancon, Jean-Christophe
- Nano Letters, Vol. 16, Issue 6
Strategies for Increasing the Efficiency of Heterojunction Organic Solar Cells: Material Selection and Device Architecture
journal, November 2009
- Heremans, Paul; Cheyns, David; Rand, Barry P.
- Accounts of Chemical Research, Vol. 42, Issue 11
Enhanced multiple exciton generation in amorphous silicon nanowires and films
journal, September 2015
- Kryjevski, Andrei; Kilin, Dmitri
- Molecular Physics
High-efficiency solution-processed perovskite solar cells with millimeter-scale grains
journal, January 2015
- Nie, W.; Tsai, H.; Asadpour, R.
- Science, Vol. 347, Issue 6221, p. 522-525
First-Principles Modeling of Mixed Halide Organometal Perovskites for Photovoltaic Applications
journal, July 2013
- Mosconi, Edoardo; Amat, Anna; Nazeeruddin, Md. K.
- The Journal of Physical Chemistry C, Vol. 117, Issue 27
First-Principles Study of p-n-Doped Silicon Quantum Dots: Charge Transfer, Energy Dissipation, and Time-Resolved Emission
journal, August 2013
- Chen, Jiangchao; Schmitz, Andrew; Inerbaev, Talgat
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 17
What Is Moving in Hybrid Halide Perovskite Solar Cells?
journal, February 2016
- Frost, Jarvist M.; Walsh, Aron
- Accounts of Chemical Research, Vol. 49, Issue 3
Rational Strategies for Efficient Perovskite Solar Cells
journal, February 2016
- Seo, Jangwon; Noh, Jun Hong; Seok, Sang Il
- Accounts of Chemical Research, Vol. 49, Issue 3
Excited State Properties of Hybrid Perovskites
journal, December 2015
- Saba, Michele; Quochi, Francesco; Mura, Andrea
- Accounts of Chemical Research, Vol. 49, Issue 1
Perovskites for Photovoltaics in the Spotlight: Photoinduced Physical Changes and Their Implications
journal, January 2016
- Gottesman, Ronen; Zaban, Arie
- Accounts of Chemical Research, Vol. 49, Issue 2
Quantum dots for next-generation photovoltaics
journal, November 2012
- Semonin, Octavi E.; Luther, Joseph M.; Beard, Matthew C.
- Materials Today, Vol. 15, Issue 11, p. 508-515
Photo-induced halide redistribution in organic–inorganic perovskite films
journal, May 2016
- deQuilettes, Dane W.; Zhang, Wei; Burlakov, Victor M.
- Nature Communications, Vol. 7, Issue 1
Enhancing Silicon Nanocrystal Photoluminescence through Temperature and Microstructure
journal, August 2016
- Brown, Samuel L.; Vogel, Dayton J.; Miller, Joseph B.
- The Journal of Physical Chemistry C, Vol. 120, Issue 33
Application of the energy gap law to the decay of charge-transfer excited states
journal, January 1982
- Caspar, Jonathan V.; Kober, Edward M.; Sullivan, B. Patrick
- Journal of the American Chemical Society, Vol. 104, Issue 2
Multiple exciton generation in semiconductor quantum dots
journal, May 2008
- Nozik, Arthur J.
- Chemical Physics Letters, Vol. 457, Issue 1-3, p. 3-11
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Nonadiabatic transition state theory and multiple potential energy surface molecular dynamics of infrequent events
journal, November 1995
- Hammes‐Schiffer, Sharon; Tully, John C.
- The Journal of Chemical Physics, Vol. 103, Issue 19
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994
- Kresse, G.; Hafner, J.
- Physical Review B, Vol. 49, Issue 20, p. 14251-14269
Organohalide Perovskites for Solar Energy Conversion
journal, February 2016
- Lin, Qianqian; Armin, Ardalan; Burn, Paul L.
- Accounts of Chemical Research, Vol. 49, Issue 3
Direct monitoring of ultrafast electron and hole dynamics in perovskite solar cells
journal, January 2015
- Piatkowski, Piotr; Cohen, Boiko; Javier Ramos, Francisco
- Physical Chemistry Chemical Physics, Vol. 17, Issue 22
Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductor Nanostructures
journal, May 2015
- Kilina, Svetlana; Kilin, Dmitri; Tretiak, Sergei
- Chemical Reviews, Vol. 115, Issue 12
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
Recent progress in efficient hybrid lead halide perovskite solar cells
journal, June 2015
- Cui, Jin; Yuan, Huailiang; Li, Junpeng
- Science and Technology of Advanced Materials, Vol. 16, Issue 3
Homogeneous Emission Line Broadening in the Organo Lead Halide Perovskite CH 3 NH 3 PbI 3– x Cl x
journal, March 2014
- Wehrenfennig, Christian; Liu, Mingzhen; Snaith, Henry J.
- The Journal of Physical Chemistry Letters, Vol. 5, Issue 8
Third Generation Photovoltaics based on Multiple Exciton Generation in Quantum Confined Semiconductors
journal, October 2012
- Beard, Matthew C.; Luther, Joseph M.; Semonin, Octavi E.
- Accounts of Chemical Research, Vol. 46, Issue 6
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
Theoretical predictions on efficiency of bi-exciton formation and dissociation in chiral carbon nanotubes
journal, October 2016
- Kryjevski, Andrei; Gifford, Brendan; Kilina, Svetlana
- The Journal of Chemical Physics, Vol. 145, Issue 15
First-Principles Treatment of Photoluminescence in Semiconductors
journal, December 2015
- Vogel, Dayton J.; Kilin, Dmitri S.
- The Journal of Physical Chemistry C, Vol. 119, Issue 50
Nanoscience and Nanostructures for Photovoltaics and Solar Fuels
journal, August 2010
- Nozik, Arthur J.
- Nano Letters, Vol. 10, Issue 8
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
Multiple exciton generation in silicon quantum dot arrays: density functional perturbation theory computation
journal, October 2013
- Kryjevski, Andrei; Kilin, Dmitri
- Molecular Physics, Vol. 112, Issue 3-4