DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: The effects of interstitial iodine in hybrid perovskite hot carrier cooling: A non-adiabatic molecular dynamics study

ORCiD logo [1];  [1];  [2]; ORCiD logo [1]
  1. Materials Sciences Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, USA
  2. Shenzhen Key Laboratory of Flexible Memory Materials and Devices, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China
Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:  
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Name: Journal of Chemical Physics Journal Volume: 152 Journal Issue: 9; Journal ID: ISSN 0021-9606
American Institute of Physics
Country of Publication:
United States

Citation Formats

Banerjee, Swastika, Kang, Jun, Zhang, Xiuwen, and Wang, Lin-Wang. The effects of interstitial iodine in hybrid perovskite hot carrier cooling: A non-adiabatic molecular dynamics study. United States: N. p., 2020. Web. doi:10.1063/1.5132595.
Banerjee, Swastika, Kang, Jun, Zhang, Xiuwen, & Wang, Lin-Wang. The effects of interstitial iodine in hybrid perovskite hot carrier cooling: A non-adiabatic molecular dynamics study. United States.
Banerjee, Swastika, Kang, Jun, Zhang, Xiuwen, and Wang, Lin-Wang. Sat . "The effects of interstitial iodine in hybrid perovskite hot carrier cooling: A non-adiabatic molecular dynamics study". United States.
title = {The effects of interstitial iodine in hybrid perovskite hot carrier cooling: A non-adiabatic molecular dynamics study},
author = {Banerjee, Swastika and Kang, Jun and Zhang, Xiuwen and Wang, Lin-Wang},
abstractNote = {},
doi = {10.1063/1.5132595},
journal = {Journal of Chemical Physics},
number = 9,
volume = 152,
place = {United States},
year = {2020},
month = {3}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 3 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Hot-carrier cooling and photoinduced refractive index changes in organic–inorganic lead halide perovskites
journal, September 2015

  • Price, Michael B.; Butkus, Justinas; Jellicoe, Tom C.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms9420

Self-Regulation Mechanism for Charged Point Defects in Hybrid Halide Perovskites
journal, December 2014

  • Walsh, Aron; Scanlon, David O.; Chen, Shiyou
  • Angewandte Chemie International Edition, Vol. 54, Issue 6
  • DOI: 10.1002/anie.201409740

Femtosecond optical measurement of hot‐carrier relaxation in GaAs, AlGaAs, and GaAs/AlGaAs multiple quantum well structures
journal, December 1986

  • Rosker, M. J.; Wise, F. W.; Tang, C. L.
  • Applied Physics Letters, Vol. 49, Issue 25
  • DOI: 10.1063/1.97228

Hot photocarrier dynamics in organic solar cells
journal, July 2015

  • Lane, P. A.; Cunningham, P. D.; Melinger, J. S.
  • Nature Communications, Vol. 6, Issue 1
  • DOI: 10.1038/ncomms8558

Hot-carrier cooling in GaAs: Quantum wells versus bulk
journal, November 1993

Modeling the Interaction of Molecular Iodine with MAPbI 3 : A Probe of Lead-Halide Perovskites Defect Chemistry
journal, January 2018

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

Extended carrier lifetimes and diffusion in hybrid perovskites revealed by Hall effect and photoconductivity measurements
journal, August 2016

Defect Activity in Lead Halide Perovskites
journal, September 2018

  • Motti, Silvia G.; Meggiolaro, Daniele; Martani, Samuele
  • Advanced Materials, Vol. 31, Issue 47
  • DOI: 10.1002/adma.201901183

Unusual defect physics in CH 3 NH 3 PbI 3 perovskite solar cell absorber
journal, February 2014

  • Yin, Wan-Jian; Shi, Tingting; Yan, Yanfa
  • Applied Physics Letters, Vol. 104, Issue 6
  • DOI: 10.1063/1.4864778

The emergence of perovskite solar cells
journal, July 2014

  • Green, Martin A.; Ho-Baillie, Anita; Snaith, Henry J.
  • Nature Photonics, Vol. 8, Issue 7, p. 506-514
  • DOI: 10.1038/nphoton.2014.134

Cation Effect on Hot Carrier Cooling in Halide Perovskite Materials
journal, September 2017

  • Madjet, Mohamed E.; Berdiyorov, Golibjon R.; El-Mellouhi, Fedwa
  • The Journal of Physical Chemistry Letters, Vol. 8, Issue 18
  • DOI: 10.1021/acs.jpclett.7b01732

The analysis of a plane wave pseudopotential density functional theory code on a GPU machine
journal, January 2013

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

Projector augmented-wave method
journal, December 1994

Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines
journal, October 2013

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

Improved carriers injection capacity in perovskite solar cells by introducing A-site interstitial defects
journal, January 2017

  • Zhao, Pengjun; Yin, Wenping; Kim, Minwoo
  • Journal of Materials Chemistry A, Vol. 5, Issue 17
  • DOI: 10.1039/c7ta01203a

Non-adiabatic molecular dynamics investigation of photoionization state formation and lifetime in Mn 2+ -doped ZnO quantum dots
journal, January 2014

  • Fischer, Sean A.; Lingerfelt, David B.; May, Joseph W.
  • Physical Chemistry Chemical Physics, Vol. 16, Issue 33
  • DOI: 10.1039/c4cp01683a

Photophysics of Hybrid Lead Halide Perovskites: The Role of Microstructure
journal, February 2016

Optimized norm-conserving Vanderbilt pseudopotentials
journal, August 2013

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

Electro-optics of perovskite solar cells
journal, December 2014

  • Lin, Qianqian; Armin, Ardalan; Nagiri, Ravi Chandra Raju
  • Nature Photonics, Vol. 9, Issue 2
  • DOI: 10.1038/nphoton.2014.284

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

High Defect Tolerance in Lead Halide Perovskite CsPbBr 3
journal, January 2017

Ultrafast Hot Carrier Dynamics in GaN and Its Impact on the Efficiency Droop
journal, July 2017

Real-Time Observation of Iodide Ion Migration in Methylammonium Lead Halide Perovskites
journal, September 2017

Screening in crystalline liquids protects energetic carriers in hybrid perovskites
journal, September 2016

The Nature of Electron Mobility in Hybrid Perovskite CH 3 NH 3 PbI 3
journal, May 2017

Slow Cooling of Hot Polarons in Halide Perovskite Solar Cells
journal, October 2017

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

Optimization algorithm for the generation of ONCV pseudopotentials
journal, November 2015

High Charge Carrier Mobilities and Lifetimes in Organolead Trihalide Perovskites
journal, December 2013

  • Wehrenfennig, Christian; Eperon, Giles E.; Johnston, Michael B.
  • Advanced Materials, Vol. 26, Issue 10
  • DOI: 10.1002/adma.201305172

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

  • Frost, Jarvist M.; Butler, Keith T.; Brivio, Federico
  • Nano Letters, Vol. 14, Issue 5
  • DOI: 10.1021/nl500390f

Halide-Dependent Electronic Structure of Organolead Perovskite Materials
journal, June 2015

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

The In-Gap Electronic State Spectrum of Methylammonium Lead Iodide Single-Crystal Perovskites
journal, March 2016

  • Adinolfi, Valerio; Yuan, Mingjian; Comin, Riccardo
  • Advanced Materials, Vol. 28, Issue 17
  • DOI: 10.1002/adma.201505162

Ab initio study of hot electrons in GaAs
journal, April 2015

  • Bernardi, Marco; Vigil-Fowler, Derek; Ong, Chin Shen
  • Proceedings of the National Academy of Sciences, Vol. 112, Issue 17
  • DOI: 10.1073/pnas.1419446112

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013