skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Ab initio study of the dynamics of electron trapping and detrapping processes in the CH 3 NH 3 PbI 3 perovskite

Abstract

Charge trapping and detrapping are responsible for a number of unusual properties in the CH 3 NH 3 PbI 3 (MAPbI 3 ) perovskite such as photoinduced ion migration, photodegradation, and current density–voltage hysteresis.

Authors:
 [1]; ORCiD logo [1]
  1. School of Energy and Environment, City University of Hong Kong, Kowloon, China
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1490549
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Materials Chemistry. A
Additional Journal Information:
Journal Name: Journal of Materials Chemistry. A Journal Volume: 7 Journal Issue: 5; Journal ID: ISSN 2050-7488
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Zhang, Linghai, and Sit, Patrick H. -L. Ab initio study of the dynamics of electron trapping and detrapping processes in the CH 3 NH 3 PbI 3 perovskite. United Kingdom: N. p., 2019. Web. doi:10.1039/C8TA09512D.
Zhang, Linghai, & Sit, Patrick H. -L. Ab initio study of the dynamics of electron trapping and detrapping processes in the CH 3 NH 3 PbI 3 perovskite. United Kingdom. doi:https://doi.org/10.1039/C8TA09512D
Zhang, Linghai, and Sit, Patrick H. -L. Tue . "Ab initio study of the dynamics of electron trapping and detrapping processes in the CH 3 NH 3 PbI 3 perovskite". United Kingdom. doi:https://doi.org/10.1039/C8TA09512D.
@article{osti_1490549,
title = {Ab initio study of the dynamics of electron trapping and detrapping processes in the CH 3 NH 3 PbI 3 perovskite},
author = {Zhang, Linghai and Sit, Patrick H. -L.},
abstractNote = {Charge trapping and detrapping are responsible for a number of unusual properties in the CH 3 NH 3 PbI 3 (MAPbI 3 ) perovskite such as photoinduced ion migration, photodegradation, and current density–voltage hysteresis.},
doi = {10.1039/C8TA09512D},
journal = {Journal of Materials Chemistry. A},
number = 5,
volume = 7,
place = {United Kingdom},
year = {2019},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: https://doi.org/10.1039/C8TA09512D

Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

Segregation of Native Defects to the Grain Boundaries in Methylammonium Lead Iodide Perovskite
journal, November 2017


Ionic transport in hybrid lead iodide perovskite solar cells
journal, June 2015

  • Eames, Christopher; Frost, Jarvist M.; Barnes, Piers R. F.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8497

Origin of the Thermal Instability in CH 3 NH 3 PbI 3 Thin Films Deposited on ZnO
journal, June 2015


Origin of JV Hysteresis in Perovskite Solar Cells
journal, February 2016


Ab initio study of the role of oxygen and excess electrons in the degradation of CH 3 NH 3 PbI 3
journal, January 2017

  • Zhang, Linghai; Sit, Patrick H. -L.
  • Journal of Materials Chemistry A, Vol. 5, Issue 19
  • DOI: 10.1039/C7TA01091E

Fast self-diffusion of ions in CH 3 NH 3 PbI 3 : the interstiticaly mechanism versus vacancy-assisted mechanism
journal, January 2016

  • Yang, Ji-Hui; Yin, Wan-Jian; Park, Ji-Sang
  • Journal of Materials Chemistry A, Vol. 4, Issue 34
  • DOI: 10.1039/C6TA03599J

Oxidation State Changes and Electron Flow in Enzymatic Catalysis and Electrocatalysis through Wannier-Function Analysis
journal, September 2011

  • Sit, Patrick H. -L.; Zipoli, Federico; Chen, Jia
  • Chemistry - A European Journal, Vol. 17, Issue 43
  • DOI: 10.1002/chem.201101916

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

  • Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias
  • The Journal of Chemical Physics, Vol. 118, Issue 18
  • DOI: 10.1063/1.1564060

Reversible photo-induced trap formation in mixed-halide hybrid perovskites for photovoltaics
journal, January 2015

  • Hoke, Eric T.; Slotcavage, Daniel J.; Dohner, Emma R.
  • Chemical Science, Vol. 6, Issue 1
  • DOI: 10.1039/C4SC03141E

Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells
journal, June 2017


wannier90: A tool for obtaining maximally-localised Wannier functions
journal, May 2008

  • Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su
  • Computer Physics Communications, Vol. 178, Issue 9
  • DOI: 10.1016/j.cpc.2007.11.016

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

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

  • Meloni, Simone; Moehl, Thomas; Tress, Wolfgang
  • Nature Communications, Vol. 7, Issue 1
  • DOI: 10.1038/ncomms10334

Modeling Anomalous Hysteresis in Perovskite Solar Cells
journal, September 2015

  • van Reenen, Stephan; Kemerink, Martijn; Snaith, Henry J.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 19
  • DOI: 10.1021/acs.jpclett.5b01645

Unreacted PbI 2 as a Double-Edged Sword for Enhancing the Performance of Perovskite Solar Cells
journal, August 2016

  • Jacobsson, T. Jesper; Correa-Baena, Juan-Pablo; Halvani Anaraki, Elham
  • Journal of the American Chemical Society, Vol. 138, Issue 32
  • DOI: 10.1021/jacs.6b06320

Defect migration in methylammonium lead iodide and its role in perovskite solar cell operation
journal, January 2015

  • Azpiroz, Jon M.; Mosconi, Edoardo; Bisquert, Juan
  • Energy & Environmental Science, Vol. 8, Issue 7
  • DOI: 10.1039/C5EE01265A

The role of PbI 2 in CH 3 NH 3 PbI 3 perovskite stability, solar cell parameters and device degradation
journal, January 2018

  • Gujar, Tanaji P.; Unger, Thomas; Schönleber, Andreas
  • Physical Chemistry Chemical Physics, Vol. 20, Issue 1
  • DOI: 10.1039/C7CP04749E

Maximally localized generalized Wannier functions for composite energy bands
journal, November 1997


Theory of Hydrogen Migration in Organic-Inorganic Halide Perovskites
journal, June 2015

  • Egger, David A.; Kronik, Leeor; Rappe, Andrew M.
  • Angewandte Chemie International Edition, Vol. 54, Issue 42
  • DOI: 10.1002/anie.201502544

Benign Interfacial Iodine Vacancies in Perovskite Solar Cells
journal, March 2017

  • Wei, Lan-ying; Ma, Wei; Lian, Chao
  • The Journal of Physical Chemistry C, Vol. 121, Issue 11
  • DOI: 10.1021/acs.jpcc.6b12583

Impact of Excess CH 3 NH 3 I on Free Carrier Dynamics in High-Performance Nonstoichiometric Perovskites
journal, January 2017

  • Ham, Sujin; Choi, Yung Ji; Lee, Jin-Wook
  • The Journal of Physical Chemistry C, Vol. 121, Issue 5
  • DOI: 10.1021/acs.jpcc.6b11984

Strong Covalency-Induced Recombination Centers in Perovskite Solar Cell Material CH 3 NH 3 PbI 3
journal, October 2014

  • Agiorgousis, Michael L.; Sun, Yi-Yang; Zeng, Hao
  • Journal of the American Chemical Society, Vol. 136, Issue 41
  • DOI: 10.1021/ja5079305

Native Defect-Induced Hysteresis Behavior in Organolead Iodide Perovskite Solar Cells
journal, January 2016

  • Yu, Hui; Lu, Haipeng; Xie, Fangyan
  • Advanced Functional Materials, Vol. 26, Issue 9
  • DOI: 10.1002/adfm.201504997

Charge Carrier Trapping at Surface Defects of Perovskite Solar Cell Absorbers: A First-Principles Study
journal, January 2017


Chemical instability leads to unusual chemical-potential-independent defect formation and diffusion in perovskite solar cell material CH 3 NH 3 PbI 3
journal, January 2016

  • Ming, Wenmei; Chen, Shiyou; Du, Mao-Hua
  • Journal of Materials Chemistry A, Vol. 4, Issue 43
  • DOI: 10.1039/C6TA07492H

Doping optimization of organic-inorganic hybrid perovskite CH 3 NH 3 PbI 3 for high thermoelectric efficiency
journal, March 2017


Mechanism of Reversible Trap Passivation by Molecular Oxygen in Lead-Halide Perovskites
journal, November 2017


Role of Microstructure in Oxygen Induced Photodegradation of Methylammonium Lead Triiodide Perovskite Films
journal, July 2017

  • Sun, Qing; Fassl, Paul; Becker-Koch, David
  • Advanced Energy Materials, Vol. 7, Issue 20
  • DOI: 10.1002/aenm.201700977

Fast oxygen diffusion and iodide defects mediate oxygen-induced degradation of perovskite solar cells
journal, May 2017

  • Aristidou, Nicholas; Eames, Christopher; Sanchez-Molina, Irene
  • Nature Communications, Vol. 8, Issue 1
  • DOI: 10.1038/ncomms15218

Synthesis and Optical Properties of Lead-Free Cesium Tin Halide Perovskite Nanocrystals
journal, February 2016

  • Jellicoe, Tom C.; Richter, Johannes M.; Glass, Hugh F. J.
  • Journal of the American Chemical Society, Vol. 138, Issue 9
  • DOI: 10.1021/jacs.5b13470

How Methylammonium Cations and Chlorine Dopants Heal Defects in Lead Iodide Perovskites
journal, January 2018

  • Nan, Guangjun; Zhang, Xu; Abdi-Jalebi, Mojtaba
  • Advanced Energy Materials, Vol. 8, Issue 13
  • DOI: 10.1002/aenm.201702754

Atomistic Origins of Surface Defects in CH 3 NH 3 PbBr 3 Perovskite and Their Electronic Structures
journal, February 2017


Transition metal inverse-hybrid perovskites
journal, January 2018

  • Gebhardt, Julian; Rappe, Andrew M.
  • Journal of Materials Chemistry A, Vol. 6, Issue 30
  • DOI: 10.1039/C8TA02785D

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965


Charge Accumulation and Hysteresis in Perovskite-Based Solar Cells: An Electro-Optical Analysis
journal, July 2015


Photon Energy-Dependent Hysteresis Effects in Lead Halide Perovskite Materials
journal, November 2017

  • Pazoki, Meysam; Jacobsson, T. Jesper; Cruz, Silver H. T.
  • The Journal of Physical Chemistry C, Vol. 121, Issue 47
  • DOI: 10.1021/acs.jpcc.7b06775

Role of Nonradiative Defects and Environmental Oxygen on Exciton Recombination Processes in CsPbBr 3 Perovskite Nanocrystals
journal, May 2017


Light-induced annihilation of Frenkel defects in organo-lead halide perovskites
journal, January 2016

  • Mosconi, Edoardo; Meggiolaro, Daniele; Snaith, Henry J.
  • Energy & Environmental Science, Vol. 9, Issue 10
  • DOI: 10.1039/C6EE01504B

Photoluminescence Blinking of Single-Crystal Methylammonium Lead Iodide Perovskite Nanorods Induced by Surface Traps
journal, July 2016


The Interplay between Trap Density and Hysteresis in Planar Heterojunction Perovskite Solar Cells
journal, June 2017


Ab Initio Study of Interaction of Water, Hydroxyl Radicals, and Hydroxide Ions with CH 3 NH 3 PbI 3 and CH 3 NH 3 PbBr 3 Surfaces
journal, September 2015

  • Zhang, Linghai; Sit, Patrick H. -L.
  • The Journal of Physical Chemistry C, Vol. 119, Issue 39
  • DOI: 10.1021/acs.jpcc.5b07000

Photoinduced degradation of methylammonium lead triiodide perovskite semiconductors
journal, January 2016

  • Tang, Xiaofeng; Brandl, Marco; May, Benjamin
  • Journal of Materials Chemistry A, Vol. 4, Issue 41
  • DOI: 10.1039/C6TA06497C

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
  • DOI: 10.1038/ncomms11683

Guanidinium: A Route to Enhanced Carrier Lifetime and Open-Circuit Voltage in Hybrid Perovskite Solar Cells
journal, January 2016


Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide
journal, December 2017

  • Nie, Wanyi; Tsai, Hsinhan; Blancon, Jean-Christophe
  • Advanced Materials, Vol. 30, Issue 5
  • DOI: 10.1002/adma.201703879

The Electrical and Optical Properties of Organometal Halide Perovskites Relevant to Optoelectronic Performance
journal, October 2017

  • Adinolfi, Valerio; Peng, Wei; Walters, Grant
  • Advanced Materials, Vol. 30, Issue 1
  • DOI: 10.1002/adma.201700764

High-Gain and Low-Driving-Voltage Photodetectors Based on Organolead Triiodide Perovskites
journal, January 2015


First-Principles Investigation of the TiO 2 /Organohalide Perovskites Interface: The Role of Interfacial Chlorine
journal, July 2014

  • Mosconi, Edoardo; Ronca, Enrico; De Angelis, Filippo
  • The Journal of Physical Chemistry Letters, Vol. 5, Issue 15
  • DOI: 10.1021/jz501127k

Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases
journal, April 2009

  • Barone, Vincenzo; Casarin, Maurizio; Forrer, Daniel
  • Journal of Computational Chemistry, Vol. 30, Issue 6
  • DOI: 10.1002/jcc.21112

Hysteresis-less mesoscopic CH3NH3PbI3 perovskite hybrid solar cells by introduction of Li-treated TiO2 electrode
journal, July 2015


A molecularly engineered hole-transporting material for efficient perovskite solar cells
journal, January 2016


Iodine chemistry determines the defect tolerance of lead-halide perovskites
journal, January 2018

  • Meggiolaro, Daniele; Motti, Silvia G.; Mosconi, Edoardo
  • Energy & Environmental Science, Vol. 11, Issue 3
  • DOI: 10.1039/C8EE00124C

Mechanistic insights into perovskite photoluminescence enhancement: light curing with oxygen can boost yield thousandfold
journal, January 2015

  • Tian, Yuxi; Peter, Maximilian; Unger, Eva
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 38
  • DOI: 10.1039/C5CP04410C

Impact of Crystal Surface on Photoexcited States in Organic-Inorganic Perovskites
journal, December 2016

  • Birkhold, Susanne T.; Zimmermann, Eugen; Kollek, Tom
  • Advanced Functional Materials, Vol. 27, Issue 6
  • DOI: 10.1002/adfm.201604995

Intrinsic and Extrinsic Charge Transport in CH3NH3PbI3 Perovskites Predicted from First-Principles
journal, January 2016

  • Zhao, Tianqi; Shi, Wen; Xi, Jinyang
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep19968

Nonlinear Carrier Interactions in Lead Halide Perovskites and the Role of Defects
journal, October 2016

  • Srimath Kandada, Ajay Ram; Neutzner, Stefanie; D’Innocenzo, Valerio
  • Journal of the American Chemical Society, Vol. 138, Issue 41
  • DOI: 10.1021/jacs.6b06463

Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials
journal, August 2017


Transition metal-substituted lead halide perovskite absorbers
journal, January 2017

  • Sampson, M. D.; Park, J. S.; Schaller, R. D.
  • Journal of Materials Chemistry A, Vol. 5, Issue 7
  • DOI: 10.1039/C6TA09745F

The Surface of Hybrid Perovskite Crystals: A Boon or Bane
journal, March 2017


Inhomogeneous Electron Gas
journal, November 1964


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

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

  • Baikie, Tom; Fang, Yanan; Kadro, Jeannette M.
  • Journal of Materials Chemistry A, Vol. 1, Issue 18
  • DOI: 10.1039/c3ta10518k

Ab initio study of the role of iodine in the degradation of CH 3 NH 3 PbI 3
journal, January 2017

  • Zhang, Linghai; Sit, Patrick H. -L.
  • Journal of Materials Chemistry A, Vol. 5, Issue 45
  • DOI: 10.1039/C7TA07754H

Semiempirical GGA-type density functional constructed with a long-range dispersion correction
journal, January 2006

  • Grimme, Stefan
  • Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799
  • DOI: 10.1002/jcc.20495

Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
journal, April 1990


Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations
journal, October 2017


Optoelectronic Quality and Stability of Hybrid Perovskites from MAPbI 3 to MAPbI 2 Br Using Composition Spread Libraries
journal, January 2016

  • Braly, Ian L.; Hillhouse, Hugh W.
  • The Journal of Physical Chemistry C, Vol. 120, Issue 2
  • DOI: 10.1021/acs.jpcc.5b10728

Towards stable and commercially available perovskite solar cells
journal, October 2016


Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
journal, December 2000

  • Henkelman, Graeme; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22
  • DOI: 10.1063/1.1323224

Role of Methylammonium Orientation in Ion Diffusion and Current–Voltage Hysteresis in the CH 3 NH 3 PbI 3 Perovskite
journal, August 2017


First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers
journal, August 2015

  • Haruyama, Jun; Sodeyama, Keitaro; Han, Liyuan
  • Journal of the American Chemical Society, Vol. 137, Issue 32
  • DOI: 10.1021/jacs.5b03615

Photoinduced Emissive Trap States in Lead Halide Perovskite Semiconductors
journal, September 2016


Mixed Ge/Pb perovskite light absorbers with an ascendant efficiency explored from theoretical view
journal, January 2016

  • Sun, Ping-Ping; Li, Quan-Song; Feng, Shuai
  • Physical Chemistry Chemical Physics, Vol. 18, Issue 21
  • DOI: 10.1039/C6CP02105K

Maximally localized Wannier functions for entangled energy bands
journal, December 2001